(2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide

C90H149N25O21 — CID 157281298

About (2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide

(2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide (PubChem CID 157281298) has the molecular formula C90H149N25O21 and a molecular weight of 1917.34 g/mol. Its IUPAC name is (2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide
• PubChem CID: 157281298
• Molecular Formula: C90H149N25O21
• Molecular Weight: 1917.34 g/mol
• Exact Mass: 1916.14
• IUPAC Name: (2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(N)=O)[C@@H](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](CC(N)=O)NC1=O
• InChI: InChI=1S/C48H90N12O13.C42H59N13O8/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-22-39(64)53-26-27-72-28-29-73-32-41(66)55-30-40(65)60-42(33(3)62)47(71)58-36(23-24-38(49)63)45(69)57-35(21-19-25-54-48(51)52)44(68)59-37(31-61)46(70)56-34(43(50)67)20-7-5-2;1-47-29-16-17-35(57)48-18-8-7-14-28(36(44)58)51-40(62)32(21-25-23-50-27-13-6-5-12-26(25)27)54-38(60)30(15-9-19-49-42(45)46)52-39(61)31(20-24-10-3-2-4-11-24)53-41(63)33(22-34(43)56)55-37(29)59/h33-37,42,61-62H,4-32H2,1-3H3,(H2,49,63)(H2,50,67)(H,53,64)(H,55,66)(H,56,70)(H,57,69)(H,58,71)(H,59,68)(H,60,65)(H4,51,52,54);2-6,10-13,23,28-33,47,50H,7-9,14-22H2,1H3,(H2,43,56)(H2,44,58)(H,48,57)(H,51,62)(H,52,61)(H,53,63)(H,54,60)(H,55,59)(H4,45,46,49)/t33-,34+,35+,36+,37+,42+;28-,29-,30-,31+,32-,33-/m10/s1
• InChIKey: AZRSLVHSKDJMLS-DLNNRHHHSA-N
• XLogP: -4.02
• TPSA: 766.20 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 24
• Rotatable Bonds: 58
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.34
LogP ≤ 5	-4.02
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	24

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 (2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide?

The IUPAC name of (2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide (CID 157281298) is (2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide.

What is the SMILES notation for (2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide?

The canonical SMILES for (2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide is CCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(N)=O)[C@@H](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](CC(N)=O)NC1=O.

What is the InChIKey of (2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide?

The InChIKey is AZRSLVHSKDJMLS-DLNNRHHHSA-N. The full InChI is InChI=1S/C48H90N12O13.C42H59N13O8/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-22-39(64)53-26-27-72-28-29-73-32-41(66)55-30-40(65)60-42(33(3)62)47(71)58-36(23-24-38(49)63)45(69)57-35(21-19-25-54-48(51)52)44(68)59-37(31-61)46(70)56-34(43(50)67)20-7-5-2;1-47-29-16-17-35(57)48-18-8-7-14-28(36(44)58)51-40(62)32(21-25-23-50-27-13-6-5-12-26(25)27)54-38(60)30(15-9-19-49-42(45)46)52-39(61)31(20-24-10-3-2-4-11-24)53-41(63)33(22-34(43)56)55-37(29)59/h33-37,42,61-62H,4-32H2,1-3H3,(H2,49,63)(H2,50,67)(H,53,64)(H,55,66)(H,56,70)(H,57,69)(H,58,71)(H,59,68)(H,60,65)(H4,51,52,54);2-6,10-13,23,28-33,47,50H,7-9,14-22H2,1H3,(H2,43,56)(H2,44,58)(H,48,57)(H,51,62)(H,52,61)(H,53,63)(H,54,60)(H,55,59)(H4,45,46,49)/t33-,34+,35+,36+,37+,42+;28-,29-,30-,31+,32-,33-/m10/s1.

What are the key properties of (2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide?

(2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide has a molecular weight of 1917.34 g/mol, XLogP of -4.02, 58 rotatable bonds, 25 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,14S,23S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-23-(methylamino)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide is sourced from PubChem (CID 157281298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).