(3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide

C50H63N7O7 — CID 156736445

About (3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide

(3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 156736445) has the molecular formula C50H63N7O7 and a molecular weight of 874.10 g/mol. Its IUPAC name is (3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 156736445
• Molecular Formula: C50H63N7O7
• Molecular Weight: 874.10 g/mol
• Exact Mass: 873.48
• IUPAC Name: (3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide
• SMILES: CCn1c2c3c4cc(ccc41)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C4CC4)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncccc1-2
• InChI: InChI=1S/C50H63N7O7/c1-8-56-39-16-13-30-25-36(39)40-41(45(63-7)42-35(44(40)56)11-9-18-51-42)50(4,5)27-64-49(62)37-12-10-19-57(53-37)48(61)38(23-29-21-32(30)24-34(58)22-29)52-46(59)43(28(2)3)54(6)47(60)31-17-20-55(26-31)33-14-15-33/h9,11,13,16,18,21-22,24-25,28,31,33,37-38,41,43,45,53,58H,8,10,12,14-15,17,19-20,23,26-27H2,1-7H3,(H,52,59)/t31-,37-,38-,41?,43-,45-/m0/s1
• InChIKey: FABRLWIXFHFAQV-VTPKEKLUSA-N
• XLogP: 5.95
• TPSA: 158.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.10
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (CID 156736445) is (3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide is CCn1c2c3c4cc(ccc41)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C4CC4)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncccc1-2.

What is the InChIKey of (3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The InChIKey is FABRLWIXFHFAQV-VTPKEKLUSA-N. The full InChI is InChI=1S/C50H63N7O7/c1-8-56-39-16-13-30-25-36(39)40-41(45(63-7)42-35(44(40)56)11-9-18-51-42)50(4,5)27-64-49(62)37-12-10-19-57(53-37)48(61)38(23-29-21-32(30)24-34(58)22-29)52-46(59)43(28(2)3)54(6)47(60)31-17-20-55(26-31)33-14-15-33/h9,11,13,16,18,21-22,24-25,28,31,33,37-38,41,43,45,53,58H,8,10,12,14-15,17,19-20,23,26-27H2,1-7H3,(H,52,59)/t31-,37-,38-,41?,43-,45-/m0/s1.

What are the key properties of (3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

(3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 874.10 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-cyclopropyl-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-26-hydroxy-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156736445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).