4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide

C48H64N10O6S — CID 159520194

About 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide

4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide (PubChem CID 159520194) has the molecular formula C48H64N10O6S and a molecular weight of 909.17 g/mol. Its IUPAC name is 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide
• PubChem CID: 159520194
• Molecular Formula: C48H64N10O6S
• Molecular Weight: 909.17 g/mol
• Exact Mass: 908.47
• IUPAC Name: 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide
• SMILES: CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCN(C(=O)[C@@H]3CN3)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C48H64N10O6S/c1-9-57-38-15-14-30-22-32(38)33(42(57)31-12-10-16-49-40(31)28(2)3)24-48(6,7)27-64-46(62)34-13-11-17-58(53-34)45(61)35(23-39-51-37(30)26-65-39)52-43(59)41(29(4)5)54(8)47(63)56-20-18-55(19-21-56)44(60)36-25-50-36/h10,12,14-16,22,26,28-29,34-36,41,50,53H,9,11,13,17-21,23-25,27H2,1-8H3,(H,52,59)/t34-,35-,36-,41-/m0/s1
• InChIKey: MBSCKEYYOBRUQA-LLEFSFEXSA-N
• XLogP: 4.81
• TPSA: 184.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.17
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide?

The IUPAC name of 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide (CID 159520194) is 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide?

The canonical SMILES for 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide is CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCN(C(=O)[C@@H]3CN3)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide?

The InChIKey is MBSCKEYYOBRUQA-LLEFSFEXSA-N. The full InChI is InChI=1S/C48H64N10O6S/c1-9-57-38-15-14-30-22-32(38)33(42(57)31-12-10-16-49-40(31)28(2)3)24-48(6,7)27-64-46(62)34-13-11-17-58(53-34)45(61)35(23-39-51-37(30)26-65-39)52-43(59)41(29(4)5)54(8)47(63)56-20-18-55(19-21-56)44(60)36-25-50-36/h10,12,14-16,22,26,28-29,34-36,41,50,53H,9,11,13,17-21,23-25,27H2,1-8H3,(H,52,59)/t34-,35-,36-,41-/m0/s1.

What are the key properties of 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide?

4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide has a molecular weight of 909.17 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 159520194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).