(3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide

C54H65N7O7 — CID 169183462

About (3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide

(3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide (PubChem CID 169183462) has the molecular formula C54H65N7O7 and a molecular weight of 924.16 g/mol. Its IUPAC name is (3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide
• PubChem CID: 169183462
• Molecular Formula: C54H65N7O7
• Molecular Weight: 924.16 g/mol
• Exact Mass: 923.49
• IUPAC Name: (3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide
• SMILES: CC#CC(=O)N1C[C@H](C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c3c(n4CC)-c4cccnc4[C@@H](OC)C3C(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C2CCCC2)C1
• InChI: InChI=1S/C54H65N7O7/c1-8-15-43(62)59-29-32(3)39(30-59)51(64)58(6)47(34-17-10-11-18-34)50(63)56-41-27-33-16-12-19-35(26-33)36-22-23-42-38(28-36)44-45(49(67-7)46-37(20-13-24-55-46)48(44)60(42)9-2)54(4,5)31-68-53(66)40-21-14-25-61(57-40)52(41)65/h12-13,16,19-20,22-24,26,28,32,34,39-41,45,47,49,57H,9-11,14,17-18,21,25,27,29-31H2,1-7H3,(H,56,63)/t32-,39+,40-,41-,45?,47-,49-/m0/s1
• InChIKey: HEEMZYGMUVBACH-BEGGPSCHSA-N
• XLogP: 6.42
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.16
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide?

The IUPAC name of (3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide (CID 169183462) is (3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide is CC#CC(=O)N1C[C@H](C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c3c(n4CC)-c4cccnc4[C@@H](OC)C3C(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C2CCCC2)C1.

What is the InChIKey of (3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide?

The InChIKey is HEEMZYGMUVBACH-BEGGPSCHSA-N. The full InChI is InChI=1S/C54H65N7O7/c1-8-15-43(62)59-29-32(3)39(30-59)51(64)58(6)47(34-17-10-11-18-34)50(63)56-41-27-33-16-12-19-35(26-33)36-22-23-42-38(28-36)44-45(49(67-7)46-37(20-13-24-55-46)48(44)60(42)9-2)54(4,5)31-68-53(66)40-21-14-25-61(57-40)52(41)65/h12-13,16,19-20,22-24,26,28,32,34,39-41,45,47,49,57H,9-11,14,17-18,21,25,27,29-31H2,1-7H3,(H,56,63)/t32-,39+,40-,41-,45?,47-,49-/m0/s1.

What are the key properties of (3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide?

(3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide has a molecular weight of 924.16 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-but-2-ynoyl-N-[(1S)-1-cyclopentyl-2-[[(10S,16S,22S)-34-ethyl-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]-2-oxoethyl]-N,4-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169183462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).