N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide

C47H64N10O11 — CID 177053363

About N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide

N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide (PubChem CID 177053363) has the molecular formula C47H64N10O11 and a molecular weight of 945.09 g/mol. Its IUPAC name is N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide
• PubChem CID: 177053363
• Molecular Formula: C47H64N10O11
• Molecular Weight: 945.09 g/mol
• Exact Mass: 944.48
• IUPAC Name: N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide
• SMILES: C[C@@H]1NC(=O)[C@H](N)COC(=O)[C@H](C2CCCC2)N(C)C(=O)[C@@H]2C/C=C\C[C@@H](C(=O)N(C)[C@@H](C3CCCC3)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N2C)N(C)C1=O
• InChI: InChI=1S/C47H64N10O11/c1-26-42(61)54(3)35-21-13-14-22-36(44(63)56(5)37(28-15-7-8-16-28)46(65)67-24-30(48)39(58)50-26)55(4)43(62)27(2)51-41(60)34(53-40(59)33-23-49-31-19-11-12-20-32(31)52-33)25-68-47(66)38(57(6)45(35)64)29-17-9-10-18-29/h11-14,19-20,23,26-30,34-38H,7-10,15-18,21-22,24-25,48H2,1-6H3,(H,50,58)(H,51,60)(H,53,59)/b14-13-/t26-,27-,30+,34+,35-,36-,37-,38-/m0/s1
• InChIKey: ITZOVGUGZCTNRF-ZJJVQCNOSA-N
• XLogP: 0.20
• TPSA: 272.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.09
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide?

The IUPAC name of N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide (CID 177053363) is N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide is C[C@@H]1NC(=O)[C@H](N)COC(=O)[C@H](C2CCCC2)N(C)C(=O)[C@@H]2C/C=C\C[C@@H](C(=O)N(C)[C@@H](C3CCCC3)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N2C)N(C)C1=O.

What is the InChIKey of N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide?

The InChIKey is ITZOVGUGZCTNRF-ZJJVQCNOSA-N. The full InChI is InChI=1S/C47H64N10O11/c1-26-42(61)54(3)35-21-13-14-22-36(44(63)56(5)37(28-15-7-8-16-28)46(65)67-24-30(48)39(58)50-26)55(4)43(62)27(2)51-41(60)34(53-40(59)33-23-49-31-19-11-12-20-32(31)52-33)25-68-47(66)38(57(6)45(35)64)29-17-9-10-18-29/h11-14,19-20,23,26-30,34-38H,7-10,15-18,21-22,24-25,48H2,1-6H3,(H,50,58)(H,51,60)(H,53,59)/b14-13-/t26-,27-,30+,34+,35-,36-,37-,38-/m0/s1.

What are the key properties of N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide?

N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide has a molecular weight of 945.09 g/mol, XLogP of 0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 177053363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).