2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese

C173H216Mn3N38O43S2-6 — CID 155766836

IUPAC2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese
SMILES[CH2-]OC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O[CH2-])Cc1ccc(C(=O)NCCC[C@@H]2NC(=O)[C@H](C(C)O)NC(=O)[C@H](C(C)O)NC(=O)[C@@H](NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CNC(=O)c3ccc(CN(CC(=O)O[CH2-])[C@H]4CCCCC4N(CC(=O)O)CC(=O)O[CH2-])nc3)NC(=O)CNC(=O)c3ccc(CN(CC(=O)O[CH2-])[C@H]4CCCCC4N(CC(=O)O)CC(=O)O[CH2-])nc3)CSSC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NC(Cc3ccc(-c4ccccc4)cc3)C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)C(Cc3c[nH]cn3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)cn1.[Mn].[Mn].[Mn]
InChIInChI=1S/C173H216N38O43S2.3Mn/c1-100(212)153-171(246)192-124(36-26-64-180-156(231)108-52-55-112(181-74-108)83-205(89-147(224)249-3)135-37-17-20-40-138(135)208(86-144(218)219)92-150(227)252-6)161(236)200-132(69-102-28-11-9-12-29-102)173(248)211-65-27-43-141(211)170(245)199-131(73-117-80-178-99-189-117)166(241)198-129(71-115-78-176-97-187-115)165(240)195-127(68-105-48-60-119(215)61-49-105)163(238)201-133(168(243)191-123(35-25-62-174)160(235)194-126(67-104-46-58-118(214)59-47-104)162(237)193-125(155(175)230)66-103-44-50-107(51-45-103)106-30-13-10-14-31-106)95-255-256-96-134(169(244)203-154(101(2)213)172(247)204-153)202-167(242)130(72-116-79-177-98-188-116)197-164(239)128(70-111-77-184-121-33-16-15-32-120(111)121)196-159(234)122(190-143(217)82-186-158(233)110-54-57-114(183-76-110)85-207(91-149(226)251-5)137-39-19-22-42-140(137)210(88-146(222)223)94-152(229)254-8)34-23-24-63-179-142(216)81-185-157(232)109-53-56-113(182-75-109)84-206(90-148(225)250-4)136-38-18-21-41-139(136)209(87-145(220)221)93-151(228)253-7;;;/h9-16,28-33,44-61,74-80,97-101,122-141,153-154,184,212-215H,3-8,17-27,34-43,62-73,81-96,174H2,1-2H3,(H2,175,230)(H,176,187)(H,177,188)(H,178,189)(H,179,216)(H,180,231)(H,185,232)(H,186,233)(H,190,217)(H,191,243)(H,192,246)(H,193,237)(H,194,235)(H,195,240)(H,196,234)(H,197,239)(H,198,241)(H,199,245)(H,200,236)(H,201,238)(H,202,242)(H,203,244)(H,204,247)(H,218,219)(H,220,221)(H,222,223);;;/q-6;;;/t100?,101?,122-,123-,124-,125?,126-,127-,128-,129?,130-,131-,132-,133-,134-,135-,136-,137-,138?,139?,140?,141-,153-,154-;;;/m0.../s1
InChIKeyQFNMDBQSFHSLLK-QPUVVKHZSA-N
MW3744.80 g/mol
LogP-0.66
Rot. Bonds82

About 2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese

2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese (PubChem CID 155766836) has the molecular formula C173H216Mn3N38O43S2-6 and a molecular weight of 3744.80 g/mol. Its IUPAC name is 2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese.

Molecular Properties

Compound Name2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese
PubChem CID155766836
Molecular FormulaC173H216Mn3N38O43S2-6
Molecular Weight3744.80 g/mol
Exact Mass3742.35
IUPAC Name2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese
SMILES[CH2-]OC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O[CH2-])Cc1ccc(C(=O)NCCC[C@@H]2NC(=O)[C@H](C(C)O)NC(=O)[C@H](C(C)O)NC(=O)[C@@H](NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CNC(=O)c3ccc(CN(CC(=O)O[CH2-])[C@H]4CCCCC4N(CC(=O)O)CC(=O)O[CH2-])nc3)NC(=O)CNC(=O)c3ccc(CN(CC(=O)O[CH2-])[C@H]4CCCCC4N(CC(=O)O)CC(=O)O[CH2-])nc3)CSSC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NC(Cc3ccc(-c4ccccc4)cc3)C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)C(Cc3c[nH]cn3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)cn1.[Mn].[Mn].[Mn]
InChIInChI=1S/C173H216N38O43S2.3Mn/c1-100(212)153-171(246)192-124(36-26-64-180-156(231)108-52-55-112(181-74-108)83-205(89-147(224)249-3)135-37-17-20-40-138(135)208(86-144(218)219)92-150(227)252-6)161(236)200-132(69-102-28-11-9-12-29-102)173(248)211-65-27-43-141(211)170(245)199-131(73-117-80-178-99-189-117)166(241)198-129(71-115-78-176-97-187-115)165(240)195-127(68-105-48-60-119(215)61-49-105)163(238)201-133(168(243)191-123(35-25-62-174)160(235)194-126(67-104-46-58-118(214)59-47-104)162(237)193-125(155(175)230)66-103-44-50-107(51-45-103)106-30-13-10-14-31-106)95-255-256-96-134(169(244)203-154(101(2)213)172(247)204-153)202-167(242)130(72-116-79-177-98-188-116)197-164(239)128(70-111-77-184-121-33-16-15-32-120(111)121)196-159(234)122(190-143(217)82-186-158(233)110-54-57-114(183-76-110)85-207(91-149(226)251-5)137-39-19-22-42-140(137)210(88-146(222)223)94-152(229)254-8)34-23-24-63-179-142(216)81-185-157(232)109-53-56-113(182-75-109)84-206(90-148(225)250-4)136-38-18-21-41-139(136)209(87-145(220)221)93-151(228)253-7;;;/h9-16,28-33,44-61,74-80,97-101,122-141,153-154,184,212-215H,3-8,17-27,34-43,62-73,81-96,174H2,1-2H3,(H2,175,230)(H,176,187)(H,177,188)(H,178,189)(H,179,216)(H,180,231)(H,185,232)(H,186,233)(H,190,217)(H,191,243)(H,192,246)(H,193,237)(H,194,235)(H,195,240)(H,196,234)(H,197,239)(H,198,241)(H,199,245)(H,200,236)(H,201,238)(H,202,242)(H,203,244)(H,204,247)(H,218,219)(H,220,221)(H,222,223);;;/q-6;;;/t100?,101?,122-,123-,124-,125?,126-,127-,128-,129?,130-,131-,132-,133-,134-,135-,136-,137-,138?,139?,140?,141-,153-,154-;;;/m0.../s1
InChIKeyQFNMDBQSFHSLLK-QPUVVKHZSA-N
XLogP-0.66
TPSA1152.88 Ų
H-Bond Donors32
H-Bond Acceptors55
Rotatable Bonds82
Heavy Atoms259
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003744.80
LogP ≤ 5-0.66
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1055

Analyze 2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?
The IUPAC name of 2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese (CID 155766836) is 2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese.
What is the SMILES notation for 2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?
The canonical SMILES for 2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese is [CH2-]OC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O[CH2-])Cc1ccc(C(=O)NCCC[C@@H]2NC(=O)[C@H](C(C)O)NC(=O)[C@H](C(C)O)NC(=O)[C@@H](NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CNC(=O)c3ccc(CN(CC(=O)O[CH2-])[C@H]4CCCCC4N(CC(=O)O)CC(=O)O[CH2-])nc3)NC(=O)CNC(=O)c3ccc(CN(CC(=O)O[CH2-])[C@H]4CCCCC4N(CC(=O)O)CC(=O)O[CH2-])nc3)CSSC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NC(Cc3ccc(-c4ccccc4)cc3)C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)C(Cc3c[nH]cn3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)cn1.[Mn].[Mn].[Mn].
What is the InChIKey of 2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?
The InChIKey is QFNMDBQSFHSLLK-QPUVVKHZSA-N. The full InChI is InChI=1S/C173H216N38O43S2.3Mn/c1-100(212)153-171(246)192-124(36-26-64-180-156(231)108-52-55-112(181-74-108)83-205(89-147(224)249-3)135-37-17-20-40-138(135)208(86-144(218)219)92-150(227)252-6)161(236)200-132(69-102-28-11-9-12-29-102)173(248)211-65-27-43-141(211)170(245)199-131(73-117-80-178-99-189-117)166(241)198-129(71-115-78-176-97-187-115)165(240)195-127(68-105-48-60-119(215)61-49-105)163(238)201-133(168(243)191-123(35-25-62-174)160(235)194-126(67-104-46-58-118(214)59-47-104)162(237)193-125(155(175)230)66-103-44-50-107(51-45-103)106-30-13-10-14-31-106)95-255-256-96-134(169(244)203-154(101(2)213)172(247)204-153)202-167(242)130(72-116-79-177-98-188-116)197-164(239)128(70-111-77-184-121-33-16-15-32-120(111)121)196-159(234)122(190-143(217)82-186-158(233)110-54-57-114(183-76-110)85-207(91-149(226)251-5)137-39-19-22-42-140(137)210(88-146(222)223)94-152(229)254-8)34-23-24-63-179-142(216)81-185-157(232)109-53-56-113(182-75-109)84-206(90-148(225)250-4)136-38-18-21-41-139(136)209(87-145(220)221)93-151(228)253-7;;;/h9-16,28-33,44-61,74-80,97-101,122-141,153-154,184,212-215H,3-8,17-27,34-43,62-73,81-96,174H2,1-2H3,(H2,175,230)(H,176,187)(H,177,188)(H,178,189)(H,179,216)(H,180,231)(H,185,232)(H,186,233)(H,190,217)(H,191,243)(H,192,246)(H,193,237)(H,194,235)(H,195,240)(H,196,234)(H,197,239)(H,198,241)(H,199,245)(H,200,236)(H,201,238)(H,202,242)(H,203,244)(H,204,247)(H,218,219)(H,220,221)(H,222,223);;;/q-6;;;/t100?,101?,122-,123-,124-,125?,126-,127-,128-,129?,130-,131-,132-,133-,134-,135-,136-,137-,138?,139?,140?,141-,153-,154-;;;/m0.../s1.
What are the key properties of 2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese?
2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese has a molecular weight of 3744.80 g/mol, XLogP of -0.66, 82 rotatable bonds, 32 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[5-[3-[(3S,6S,9S,12S,15R,20R,23S,29S,32S)-20-[[(2S)-5-amino-1-[[(2S)-1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[6-[[[(1S)-2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]methyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]propylcarbamoyl]-2-pyridinyl]methyl-(2-methanidyloxy-2-oxoethyl)amino]cyclohexyl]-(2-methanidyloxy-2-oxoethyl)amino]acetic acid;manganese is sourced from PubChem (CID 155766836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).