(3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide

C54H68N8O8 — CID 162763552

About (3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide

(3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 162763552) has the molecular formula C54H68N8O8 and a molecular weight of 957.19 g/mol. Its IUPAC name is (3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 162763552
• Molecular Formula: C54H68N8O8
• Molecular Weight: 957.19 g/mol
• Exact Mass: 956.52
• IUPAC Name: (3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide
• SMILES: C=C(C)[C@@H](C(=O)N[C@H]1Cc2cc(O)cc(c2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)N(C)C(=O)[C@H]1CCN(C(=O)[C@@H]2N[C@@H]2C2CC2)C1
• InChI: InChI=1S/C54H68N8O8/c1-9-61-43-17-16-34-26-39(43)40(48(61)38-12-10-19-55-44(38)31(4)69-8)27-54(5,6)29-70-53(68)41-13-11-20-62(58-41)51(66)42(24-32-22-36(34)25-37(63)23-32)56-49(64)47(30(2)3)59(7)50(65)35-18-21-60(28-35)52(67)46-45(57-46)33-14-15-33/h10,12,16-17,19,22-23,25-26,31,33,35,41-42,45-47,57-58,63H,2,9,11,13-15,18,20-21,24,27-29H2,1,3-8H3,(H,56,64)/t31-,35-,41-,42-,45+,46+,47-/m0/s1
• InChIKey: ISVHETDNQWBEAN-LJFVGUKWSA-N
• XLogP: 5.45
• TPSA: 197.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.19
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide (CID 162763552) is (3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide is C=C(C)[C@@H](C(=O)N[C@H]1Cc2cc(O)cc(c2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)N(C)C(=O)[C@H]1CCN(C(=O)[C@@H]2N[C@@H]2C2CC2)C1.

What is the InChIKey of (3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide?

The InChIKey is ISVHETDNQWBEAN-LJFVGUKWSA-N. The full InChI is InChI=1S/C54H68N8O8/c1-9-61-43-17-16-34-26-39(43)40(48(61)38-12-10-19-55-44(38)31(4)69-8)27-54(5,6)29-70-53(68)41-13-11-20-62(58-41)51(66)42(24-32-22-36(34)25-37(63)23-32)56-49(64)47(30(2)3)59(7)50(65)35-18-21-60(28-35)52(67)46-45(57-46)33-14-15-33/h10,12,16-17,19,22-23,25-26,31,33,35,41-42,45-47,57-58,63H,2,9,11,13-15,18,20-21,24,27-29H2,1,3-8H3,(H,56,64)/t31-,35-,41-,42-,45+,46+,47-/m0/s1.

What are the key properties of (3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide?

(3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 957.19 g/mol, XLogP of 5.45, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobut-3-en-2-yl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 162763552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).