(3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide

C65H88N10O7 — CID 167212188

About (3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide

(3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide (PubChem CID 167212188) has the molecular formula C65H88N10O7 and a molecular weight of 1121.48 g/mol. Its IUPAC name is (3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide
• PubChem CID: 167212188
• Molecular Formula: C65H88N10O7
• Molecular Weight: 1121.48 g/mol
• Exact Mass: 1120.68
• IUPAC Name: (3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide
• SMILES: CCn1c(-c2cc(N3CCN4CCCC[C@@H]4C3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)C(C1CCCC1)N(C)C(=O)[C@H]1CN(C(=O)[C@@H]3N[C@@H]3C3CC3)C[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C65H88N10O7/c1-8-74-54-24-23-45-31-48(54)50(59(74)49-32-47(34-66-55(49)40(3)81-7)72-28-27-71-25-12-11-19-46(71)36-72)33-65(4,5)38-82-64(80)52-20-14-26-75(69-52)62(78)53(30-41-15-13-18-44(45)29-41)67-60(76)58(43-16-9-10-17-43)70(6)61(77)51-37-73(35-39(51)2)63(79)57-56(68-57)42-21-22-42/h13,15,18,23-24,29,31-32,34,39-40,42-43,46,51-53,56-58,68-69H,8-12,14,16-17,19-22,25-28,30,33,35-38H2,1-7H3,(H,67,76)/t39-,40+,46-,51+,52+,53+,56-,57-,58?/m1/s1
• InChIKey: JUDFIRYNNJMBRE-LJFDWBLISA-N
• XLogP: 7.28
• TPSA: 183.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.48
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide (CID 167212188) is (3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide is CCn1c(-c2cc(N3CCN4CCCC[C@@H]4C3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)C(C1CCCC1)N(C)C(=O)[C@H]1CN(C(=O)[C@@H]3N[C@@H]3C3CC3)C[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide?

The InChIKey is JUDFIRYNNJMBRE-LJFDWBLISA-N. The full InChI is InChI=1S/C65H88N10O7/c1-8-74-54-24-23-45-31-48(54)50(59(74)49-32-47(34-66-55(49)40(3)81-7)72-28-27-71-25-12-11-19-46(71)36-72)33-65(4,5)38-82-64(80)52-20-14-26-75(69-52)62(78)53(30-41-15-13-18-44(45)29-41)67-60(76)58(43-16-9-10-17-43)70(6)61(77)51-37-73(35-39(51)2)63(79)57-56(68-57)42-21-22-42/h13,15,18,23-24,29,31-32,34,39-40,42-43,46,51-53,56-58,68-69H,8-12,14,16-17,19-22,25-28,30,33,35-38H2,1-7H3,(H,67,76)/t39-,40+,46-,51+,52+,53+,56-,57-,58?/m1/s1.

What are the key properties of (3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide?

(3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide has a molecular weight of 1121.48 g/mol, XLogP of 7.28, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[2-[[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N,4-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 167212188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).