N-[(1S,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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

C54H71N13O12 — CID 177053307

About N-[(1S,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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 177053307) has the molecular formula C54H71N13O12 and a molecular weight of 1094.24 g/mol. Its IUPAC name is N-[(1S,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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: 177053307
• Molecular Formula: C54H71N13O12
• Molecular Weight: 1094.24 g/mol
• Exact Mass: 1093.53
• IUPAC Name: N-[(1S,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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=Cc1nc(N)c(C(=O)NC2COC(=O)C(C(C)CC)N(C)C(=O)[C@@H]3C/C=C\C[C@@H](C(=O)N(C)C(C(C)CC)C(=O)OCC(NC(=O)c4cnc5ccccc5n4)C(=O)NC(C)C(=O)N3C)N(C)C(=O)C(C)NC2=O)nc1C=C
• InChI: InChI=1S/C54H71N13O12/c1-13-28(5)42-53(76)78-26-37(62-45(68)36-25-56-34-21-17-18-22-35(34)59-36)46(69)57-30(7)49(72)64(9)39-23-19-20-24-40(51(74)66(42)11)65(10)50(73)31(8)58-47(70)38(27-79-54(77)43(29(6)14-2)67(12)52(39)75)63-48(71)41-44(55)61-33(16-4)32(15-3)60-41/h15-22,25,28-31,37-40,42-43H,3-4,13-14,23-24,26-27H2,1-2,5-12H3,(H2,55,61)(H,57,69)(H,58,70)(H,62,68)(H,63,71)/b20-19-/t28?,29?,30?,31?,37?,38?,39-,40-,42?,43?/m0/s1
• InChIKey: BMKOMYOMYUDCOA-USOBEZRVSA-N
• XLogP: 1.04
• TPSA: 327.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.24
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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 177053307) is N-[(1S,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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=Cc1nc(N)c(C(=O)NC2COC(=O)C(C(C)CC)N(C)C(=O)[C@@H]3C/C=C\C[C@@H](C(=O)N(C)C(C(C)CC)C(=O)OCC(NC(=O)c4cnc5ccccc5n4)C(=O)NC(C)C(=O)N3C)N(C)C(=O)C(C)NC2=O)nc1C=C.

What is the InChIKey of N-[(1S,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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 BMKOMYOMYUDCOA-USOBEZRVSA-N. The full InChI is InChI=1S/C54H71N13O12/c1-13-28(5)42-53(76)78-26-37(62-45(68)36-25-56-34-21-17-18-22-35(34)59-36)46(69)57-30(7)49(72)64(9)39-23-19-20-24-40(51(74)66(42)11)65(10)50(73)31(8)58-47(70)38(27-79-54(77)43(29(6)14-2)67(12)52(39)75)63-48(71)41-44(55)61-33(16-4)32(15-3)60-41/h15-22,25,28-31,37-40,42-43H,3-4,13-14,23-24,26-27H2,1-2,5-12H3,(H2,55,61)(H,57,69)(H,58,70)(H,62,68)(H,63,71)/b20-19-/t28?,29?,30?,31?,37?,38?,39-,40-,42?,43?/m0/s1.

What are the key properties of N-[(1S,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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 1094.24 g/mol, XLogP of 1.04, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-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 177053307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).