(2S,5R,8S,11S,14S,23S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide

C77H120N18O16S — CID 11469020

About (2S,5R,8S,11S,14S,23S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide

(2S,5R,8S,11S,14S,23S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide (PubChem CID 11469020) has the molecular formula C77H120N18O16S and a molecular weight of 1585.98 g/mol. Its IUPAC name is (2S,5R,8S,11S,14S,23S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,14S,23S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
• PubChem CID: 11469020
• Molecular Formula: C77H120N18O16S
• Molecular Weight: 1585.98 g/mol
• Exact Mass: 1584.89
• IUPAC Name: (2S,5R,8S,11S,14S,23S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)N[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](CCS(C)(=O)=O)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C77H120N18O16S/c1-5-7-9-10-11-12-13-14-15-16-17-18-22-35-65(99)86-63(47-96)75(108)94-62(44-52-46-81-48-85-52)74(107)95-66(49(3)97)76(109)91-56(31-8-6-2)68(101)89-58-36-37-64(98)82-39-26-25-33-55(67(78)100)87-73(106)61(43-51-45-84-54-32-24-23-30-53(51)54)93-69(102)57(34-27-40-83-77(79)80)88-72(105)60(42-50-28-20-19-21-29-50)92-71(104)59(90-70(58)103)38-41-112(4,110)111/h19-21,23-24,28-30,32,45-46,48-49,55-63,66,84,96-97H,5-18,22,25-27,31,33-44,47H2,1-4H3,(H2,78,100)(H,81,85)(H,82,98)(H,86,99)(H,87,106)(H,88,105)(H,89,101)(H,90,103)(H,91,109)(H,92,104)(H,93,102)(H,94,108)(H,95,107)(H4,79,80,83)/t49-,55+,56+,57+,58+,59+,60-,61+,62+,63+,66+/m1/s1
• InChIKey: YSGNZUXFVZBTAT-KQLOYTKISA-N
• XLogP: 0.87
• TPSA: 546.66 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.98
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

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)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

The IUPAC name of (2S,5R,8S,11S,14S,23S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide (CID 11469020) is (2S,5R,8S,11S,14S,23S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8S,11S,14S,23S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,14S,23S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)N[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](CCS(C)(=O)=O)NC1=O)[C@@H](C)O.

What is the InChIKey of (2S,5R,8S,11S,14S,23S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

The InChIKey is YSGNZUXFVZBTAT-KQLOYTKISA-N. The full InChI is InChI=1S/C77H120N18O16S/c1-5-7-9-10-11-12-13-14-15-16-17-18-22-35-65(99)86-63(47-96)75(108)94-62(44-52-46-81-48-85-52)74(107)95-66(49(3)97)76(109)91-56(31-8-6-2)68(101)89-58-36-37-64(98)82-39-26-25-33-55(67(78)100)87-73(106)61(43-51-45-84-54-32-24-23-30-53(51)54)93-69(102)57(34-27-40-83-77(79)80)88-72(105)60(42-50-28-20-19-21-29-50)92-71(104)59(90-70(58)103)38-41-112(4,110)111/h19-21,23-24,28-30,32,45-46,48-49,55-63,66,84,96-97H,5-18,22,25-27,31,33-44,47H2,1-4H3,(H2,78,100)(H,81,85)(H,82,98)(H,86,99)(H,87,106)(H,88,105)(H,89,101)(H,90,103)(H,91,109)(H,92,104)(H,93,102)(H,94,108)(H,95,107)(H4,79,80,83)/t49-,55+,56+,57+,58+,59+,60-,61+,62+,63+,66+/m1/s1.

What are the key properties of (2S,5R,8S,11S,14S,23S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

(2S,5R,8S,11S,14S,23S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide has a molecular weight of 1585.98 g/mol, XLogP of 0.87, 42 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,14S,23S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-2-(2-methylsulfonylethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide is sourced from PubChem (CID 11469020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).