(2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide

C124H170N22O20 — CID 159810781

IUPAC(2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide
SMILESCC(C)NCCCC[C@@H]1CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CC[C@H](C(=O)N[C@@H](CCCCNC(C)C)C(N)=O)CC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)CC(=O)[C@@H](CCCN=C(N)N)NC1=O.NCCCC[C@@H]1CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CC[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)CC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)CC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C65H91N11O10.C59H79N11O10/c1-41(2)69-30-12-10-19-48-38-58(80)55(35-44-23-27-51(77)28-24-44)76-64(86)56(36-43-15-6-5-7-16-43)73-59(81)29-26-49(63(85)75-54(60(66)82)20-11-13-31-70-42(3)4)37-52(78)40-72-61(83)50(34-45-22-25-46-17-8-9-18-47(46)33-45)39-57(79)53(74-62(48)84)21-14-32-71-65(67)68;60-26-8-6-15-42-34-52(74)49(31-38-19-23-45(71)24-20-38)70-58(80)50(32-37-11-2-1-3-12-37)67-53(75)25-22-43(57(79)69-48(54(62)76)16-7-9-27-61)33-46(72)36-66-55(77)44(30-39-18-21-40-13-4-5-14-41(40)29-39)35-51(73)47(68-56(42)78)17-10-28-65-59(63)64/h5-9,15-18,22-25,27-28,33,41-42,48-50,53-56,69-70,77H,10-14,19-21,26,29-32,34-40H2,1-4H3,(H2,66,82)(H,72,83)(H,73,81)(H,74,84)(H,75,85)(H,76,86)(H4,67,68,71);1-5,11-14,18-21,23-24,29,42-44,47-50,71H,6-10,15-17,22,25-28,30-36,60-61H2,(H2,62,76)(H,66,77)(H,67,75)(H,68,78)(H,69,79)(H,70,80)(H4,63,64,65)/t48-,49+,50-,53-,54+,55+,56+;42-,43+,44-,47-,48+,49+,50+/m11/s1
InChIKeyNKZLUWLHNNQQOK-MYRGWWSUSA-N
MW2288.86 g/mol
LogP5.97
Rot. Bonds46

About (2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide

(2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide (PubChem CID 159810781) has the molecular formula C124H170N22O20 and a molecular weight of 2288.86 g/mol. Its IUPAC name is (2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide.

Molecular Properties

Compound Name(2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide
PubChem CID159810781
Molecular FormulaC124H170N22O20
Molecular Weight2288.86 g/mol
Exact Mass2287.30
IUPAC Name(2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide
SMILESCC(C)NCCCC[C@@H]1CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CC[C@H](C(=O)N[C@@H](CCCCNC(C)C)C(N)=O)CC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)CC(=O)[C@@H](CCCN=C(N)N)NC1=O.NCCCC[C@@H]1CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CC[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)CC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)CC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C65H91N11O10.C59H79N11O10/c1-41(2)69-30-12-10-19-48-38-58(80)55(35-44-23-27-51(77)28-24-44)76-64(86)56(36-43-15-6-5-7-16-43)73-59(81)29-26-49(63(85)75-54(60(66)82)20-11-13-31-70-42(3)4)37-52(78)40-72-61(83)50(34-45-22-25-46-17-8-9-18-47(46)33-45)39-57(79)53(74-62(48)84)21-14-32-71-65(67)68;60-26-8-6-15-42-34-52(74)49(31-38-19-23-45(71)24-20-38)70-58(80)50(32-37-11-2-1-3-12-37)67-53(75)25-22-43(57(79)69-48(54(62)76)16-7-9-27-61)33-46(72)36-66-55(77)44(30-39-18-21-40-13-4-5-14-41(40)29-39)35-51(73)47(68-56(42)78)17-10-28-65-59(63)64/h5-9,15-18,22-25,27-28,33,41-42,48-50,53-56,69-70,77H,10-14,19-21,26,29-32,34-40H2,1-4H3,(H2,66,82)(H,72,83)(H,73,81)(H,74,84)(H,75,85)(H,76,86)(H4,67,68,71);1-5,11-14,18-21,23-24,29,42-44,47-50,71H,6-10,15-17,22,25-28,30-36,60-61H2,(H2,62,76)(H,66,77)(H,67,75)(H,68,78)(H,69,79)(H,70,80)(H4,63,64,65)/t48-,49+,50-,53-,54+,55+,56+;42-,43+,44-,47-,48+,49+,50+/m11/s1
InChIKeyNKZLUWLHNNQQOK-MYRGWWSUSA-N
XLogP5.97
TPSA724.96 Ų
H-Bond Donors22
H-Bond Acceptors26
Rotatable Bonds46
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002288.86
LogP ≤ 55.97
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide with MolForge

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Related Compounds

2-[3-[(2S,5R,8S,14S)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10974628
2-[3-[(2S,5S,8R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 11039898
2-[3-[(2S,5S,8R,11S)-5-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10887101
2-[3-[(2R,5S,8R,14S)-5-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 11227934
2-[3-[(2R,5S,8R,11R)-11-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10897898
2-[3-[(2S,5R,8R,14R)-5-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10876341
(13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
CID 166676431
2-[3-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)methyl]-14-[3-(methylamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 24882321
2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167163036
2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R,20R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155224965
2-[3-[(2S,5S,11R)-13-(6-aminohexyl)-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 66552426
2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176842531

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide?
The IUPAC name of (2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide (CID 159810781) is (2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide.
What is the SMILES notation for (2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide?
The canonical SMILES for (2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide is CC(C)NCCCC[C@@H]1CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CC[C@H](C(=O)N[C@@H](CCCCNC(C)C)C(N)=O)CC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)CC(=O)[C@@H](CCCN=C(N)N)NC1=O.NCCCC[C@@H]1CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CC[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)CC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)CC(=O)[C@@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of (2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide?
The InChIKey is NKZLUWLHNNQQOK-MYRGWWSUSA-N. The full InChI is InChI=1S/C65H91N11O10.C59H79N11O10/c1-41(2)69-30-12-10-19-48-38-58(80)55(35-44-23-27-51(77)28-24-44)76-64(86)56(36-43-15-6-5-7-16-43)73-59(81)29-26-49(63(85)75-54(60(66)82)20-11-13-31-70-42(3)4)37-52(78)40-72-61(83)50(34-45-22-25-46-17-8-9-18-47(46)33-45)39-57(79)53(74-62(48)84)21-14-32-71-65(67)68;60-26-8-6-15-42-34-52(74)49(31-38-19-23-45(71)24-20-38)70-58(80)50(32-37-11-2-1-3-12-37)67-53(75)25-22-43(57(79)69-48(54(62)76)16-7-9-27-61)33-46(72)36-66-55(77)44(30-39-18-21-40-13-4-5-14-41(40)29-39)35-51(73)47(68-56(42)78)17-10-28-65-59(63)64/h5-9,15-18,22-25,27-28,33,41-42,48-50,53-56,69-70,77H,10-14,19-21,26,29-32,34-40H2,1-4H3,(H2,66,82)(H,72,83)(H,73,81)(H,74,84)(H,75,85)(H,76,86)(H4,67,68,71);1-5,11-14,18-21,23-24,29,42-44,47-50,71H,6-10,15-17,22,25-28,30-36,60-61H2,(H2,62,76)(H,66,77)(H,67,75)(H,68,78)(H,69,79)(H,70,80)(H4,63,64,65)/t48-,49+,50-,53-,54+,55+,56+;42-,43+,44-,47-,48+,49+,50+/m11/s1.
What are the key properties of (2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide?
(2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide has a molecular weight of 2288.86 g/mol, XLogP of 5.97, 46 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8R,11R,14R,20S)-8-(4-aminobutyl)-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,10,16-tetrazacyclotricosane-20-carboxamide;(2S,5S,8R,11R,14R,20S)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,10,16-tetrazacyclotricosane-20-carboxamide is sourced from PubChem (CID 159810781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).