(2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid

C142H206N38O27S3 — CID 155813178

IUPAC(2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)CSSC[C@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C142H206N38O27S3/c1-14-80(10)114-135(202)173-104(64-87-42-27-20-28-43-87)127(194)167-99(59-78(6)7)122(189)165-100(60-79(8)9)123(190)171-107(67-90-70-151-76-158-90)130(197)172-106(66-89-69-150-75-157-89)129(196)162-96(51-52-113(182)183)118(185)156-71-112(181)160-101(61-84-36-21-17-22-37-84)124(191)168-102(62-85-38-23-18-24-39-85)126(193)170-105(65-88-68-155-93-45-30-29-44-91(88)93)128(195)175-108(131(198)159-83(13)139(206)207)73-209-210-74-109(174-117(184)92(143)72-208)132(199)169-103(63-86-40-25-19-26-41-86)125(192)166-98(58-77(4)5)121(188)161-94(46-31-53-152-140(144)145)119(186)164-97(48-33-55-154-142(148)149)137(204)180-57-35-50-111(180)138(205)179-56-34-49-110(179)133(200)177-116(82(12)16-3)136(203)178-115(81(11)15-2)134(201)163-95(120(187)176-114)47-32-54-153-141(146)147/h17-30,36-45,68-70,75-83,92,94-111,114-116,155,208H,14-16,31-35,46-67,71-74,143H2,1-13H3,(H,150,157)(H,151,158)(H,156,185)(H,159,198)(H,160,181)(H,161,188)(H,162,196)(H,163,201)(H,164,186)(H,165,189)(H,166,192)(H,167,194)(H,168,191)(H,169,199)(H,170,193)(H,171,190)(H,172,197)(H,173,202)(H,174,184)(H,175,195)(H,176,187)(H,177,200)(H,178,203)(H,182,183)(H,206,207)(H4,144,145,152)(H4,146,147,153)(H4,148,149,154)/t80-,81+,82-,83-,92-,94-,95-,96-,97-,98+,99+,100-,101-,102-,103-,104-,105-,106+,107-,108+,109-,110-,111-,114-,115-,116-/m0/s1
InChIKeyPGAPHPRBCNCZRS-OHGBTHNQSA-N
MW2973.65 g/mol
LogP-0.91
Rot. Bonds47

About (2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid

(2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid (PubChem CID 155813178) has the molecular formula C142H206N38O27S3 and a molecular weight of 2973.65 g/mol. Its IUPAC name is (2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid
PubChem CID155813178
Molecular FormulaC142H206N38O27S3
Molecular Weight2973.65 g/mol
Exact Mass2971.51
IUPAC Name(2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)CSSC[C@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C142H206N38O27S3/c1-14-80(10)114-135(202)173-104(64-87-42-27-20-28-43-87)127(194)167-99(59-78(6)7)122(189)165-100(60-79(8)9)123(190)171-107(67-90-70-151-76-158-90)130(197)172-106(66-89-69-150-75-157-89)129(196)162-96(51-52-113(182)183)118(185)156-71-112(181)160-101(61-84-36-21-17-22-37-84)124(191)168-102(62-85-38-23-18-24-39-85)126(193)170-105(65-88-68-155-93-45-30-29-44-91(88)93)128(195)175-108(131(198)159-83(13)139(206)207)73-209-210-74-109(174-117(184)92(143)72-208)132(199)169-103(63-86-40-25-19-26-41-86)125(192)166-98(58-77(4)5)121(188)161-94(46-31-53-152-140(144)145)119(186)164-97(48-33-55-154-142(148)149)137(204)180-57-35-50-111(180)138(205)179-56-34-49-110(179)133(200)177-116(82(12)16-3)136(203)178-115(81(11)15-2)134(201)163-95(120(187)176-114)47-32-54-153-141(146)147/h17-30,36-45,68-70,75-83,92,94-111,114-116,155,208H,14-16,31-35,46-67,71-74,143H2,1-13H3,(H,150,157)(H,151,158)(H,156,185)(H,159,198)(H,160,181)(H,161,188)(H,162,196)(H,163,201)(H,164,186)(H,165,189)(H,166,192)(H,167,194)(H,168,191)(H,169,199)(H,170,193)(H,171,190)(H,172,197)(H,173,202)(H,174,184)(H,175,195)(H,176,187)(H,177,200)(H,178,203)(H,182,183)(H,206,207)(H4,144,145,152)(H4,146,147,153)(H4,148,149,154)/t80-,81+,82-,83-,92-,94-,95-,96-,97-,98+,99+,100-,101-,102-,103-,104-,105-,106+,107-,108+,109-,110-,111-,114-,115-,116-/m0/s1
InChIKeyPGAPHPRBCNCZRS-OHGBTHNQSA-N
XLogP-0.91
TPSA1011.19 Ų
H-Bond Donors37
H-Bond Acceptors34
Rotatable Bonds47
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002973.65
LogP ≤ 5-0.91
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1034

Analyze (2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid (CID 155813178) is (2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)CSSC[C@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O.
What is the InChIKey of (2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid?
The InChIKey is PGAPHPRBCNCZRS-OHGBTHNQSA-N. The full InChI is InChI=1S/C142H206N38O27S3/c1-14-80(10)114-135(202)173-104(64-87-42-27-20-28-43-87)127(194)167-99(59-78(6)7)122(189)165-100(60-79(8)9)123(190)171-107(67-90-70-151-76-158-90)130(197)172-106(66-89-69-150-75-157-89)129(196)162-96(51-52-113(182)183)118(185)156-71-112(181)160-101(61-84-36-21-17-22-37-84)124(191)168-102(62-85-38-23-18-24-39-85)126(193)170-105(65-88-68-155-93-45-30-29-44-91(88)93)128(195)175-108(131(198)159-83(13)139(206)207)73-209-210-74-109(174-117(184)92(143)72-208)132(199)169-103(63-86-40-25-19-26-41-86)125(192)166-98(58-77(4)5)121(188)161-94(46-31-53-152-140(144)145)119(186)164-97(48-33-55-154-142(148)149)137(204)180-57-35-50-111(180)138(205)179-56-34-49-110(179)133(200)177-116(82(12)16-3)136(203)178-115(81(11)15-2)134(201)163-95(120(187)176-114)47-32-54-153-141(146)147/h17-30,36-45,68-70,75-83,92,94-111,114-116,155,208H,14-16,31-35,46-67,71-74,143H2,1-13H3,(H,150,157)(H,151,158)(H,156,185)(H,159,198)(H,160,181)(H,161,188)(H,162,196)(H,163,201)(H,164,186)(H,165,189)(H,166,192)(H,167,194)(H,168,191)(H,169,199)(H,170,193)(H,171,190)(H,172,197)(H,173,202)(H,174,184)(H,175,195)(H,176,187)(H,177,200)(H,178,203)(H,182,183)(H,206,207)(H4,144,145,152)(H4,146,147,153)(H4,148,149,154)/t80-,81+,82-,83-,92-,94-,95-,96-,97-,98+,99+,100-,101-,102-,103-,104-,105-,106+,107-,108+,109-,110-,111-,114-,115-,116-/m0/s1.
What are the key properties of (2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid?
(2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid has a molecular weight of 2973.65 g/mol, XLogP of -0.91, 47 rotatable bonds, 37 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,9S,12S,15R,18S,21R,26S,29S,32S,35S,41S,44R,47S,50S,53R,56S,59S,62S,65S,68S,71S)-21-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-18,32,35,56-tetrabenzyl-59,68-bis[(2S)-butan-2-yl]-65-[(2R)-butan-2-yl]-9,12,62-tris(3-carbamimidamidopropyl)-41-(2-carboxyethyl)-44,47-bis(1H-imidazol-5-ylmethyl)-29-(1H-indol-3-ylmethyl)-15,50,53-tris(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70-henicosaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-henicosazatricyclo[69.3.0.03,7]tetraheptacontane-26-carbonyl]amino]propanoic acid is sourced from PubChem (CID 155813178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).