[(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide

C86H140N21O18+ — CID 157463671

About [(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide

[(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide (PubChem CID 157463671) has the molecular formula C86H140N21O18+ and a molecular weight of 1756.19 g/mol. Its IUPAC name is [(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide.

Molecular Properties

• Compound Name: [(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide
• PubChem CID: 157463671
• Molecular Formula: C86H140N21O18+
• Molecular Weight: 1756.19 g/mol
• Exact Mass: 1755.07
• IUPAC Name: [(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C/C(N)=C/[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(C)=O.CN[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C43H60N12O8.C43H79N9O10/c1-47-32-16-17-36(57)48-18-8-7-14-30(37(44)58)51-40(61)34(21-26-23-50-29-13-6-5-12-28(26)29)53-38(59)31(15-9-19-49-43(45)46)52-39(60)33(20-25-10-3-2-4-11-25)54-41(62)35-22-27(56)24-55(35)42(32)63;1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-38(57)47-27-39(58)48-35(28-53)42(61)50-33(23-24-37(46)56)40(59)51-34(25-31(45)26-44)41(60)52-36(29-54)43(62)49-32(30(3)55)21-7-5-2/h2-6,10-13,23,27,30-35,47,50,56H,7-9,14-22,24H2,1H3,(H2,44,58)(H,48,57)(H,51,61)(H,52,60)(H,53,59)(H,54,62)(H4,45,46,49);26,32-36,53-54H,4-25,27-29,44-45H2,1-3H3,(H2,46,56)(H,47,57)(H,48,58)(H,49,62)(H,50,61)(H,51,59)(H,52,60)/p+1/b;31-26-/t27-,30+,31+,32+,33-,34+,35+;32-,33+,34-,35-,36-/m10/s1
• InChIKey: BUFKWGWEDHJHPE-ZWRCOHQKSA-O
• XLogP: -1.69
• TPSA: 650.23 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 21
• Rotatable Bonds: 48
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1756.19
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of [(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide?

The IUPAC name of [(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide (CID 157463671) is [(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide.

What is the SMILES notation for [(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide?

The canonical SMILES for [(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide is CCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C/C(N)=C/[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(C)=O.CN[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of [(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide?

The InChIKey is BUFKWGWEDHJHPE-ZWRCOHQKSA-O. The full InChI is InChI=1S/C43H60N12O8.C43H79N9O10/c1-47-32-16-17-36(57)48-18-8-7-14-30(37(44)58)51-40(61)34(21-26-23-50-29-13-6-5-12-28(26)29)53-38(59)31(15-9-19-49-43(45)46)52-39(60)33(20-25-10-3-2-4-11-25)54-41(62)35-22-27(56)24-55(35)42(32)63;1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-38(57)47-27-39(58)48-35(28-53)42(61)50-33(23-24-37(46)56)40(59)51-34(25-31(45)26-44)41(60)52-36(29-54)43(62)49-32(30(3)55)21-7-5-2/h2-6,10-13,23,27,30-35,47,50,56H,7-9,14-22,24H2,1H3,(H2,44,58)(H,48,57)(H,51,61)(H,52,60)(H,53,59)(H,54,62)(H4,45,46,49);26,32-36,53-54H,4-25,27-29,44-45H2,1-3H3,(H2,46,56)(H,47,57)(H,48,58)(H,49,62)(H,50,61)(H,51,59)(H,52,60)/p+1/b;31-26-/t27-,30+,31+,32+,33-,34+,35+;32-,33+,34-,35-,36-/m10/s1.

What are the key properties of [(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide?

[(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide has a molecular weight of 1756.19 g/mol, XLogP of -1.69, 48 rotatable bonds, 22 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,4S)-2-amino-4-[[(2R)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-3-hydroxy-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-5-oxopent-1-enyl]azanium;(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide is sourced from PubChem (CID 157463671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).