(2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide

C53H70N8O7 — CID 161483797

About (2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide

(2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide (PubChem CID 161483797) has the molecular formula C53H70N8O7 and a molecular weight of 931.19 g/mol. Its IUPAC name is (2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide
• PubChem CID: 161483797
• Molecular Formula: C53H70N8O7
• Molecular Weight: 931.19 g/mol
• Exact Mass: 930.54
• IUPAC Name: (2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide
• SMILES: CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]1N[C@H]1C1CCC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C53H70N8O7/c1-10-60-42-19-18-34-26-38(42)39(48(60)37-16-12-20-54-44(37)30(2)3)27-53(6,7)29-68-52(67)40-17-13-21-61(57-40)50(65)41(24-32-22-35(34)25-36(62)23-32)55-49(64)47(31(4)5)59(9)43(63)28-58(8)51(66)46-45(56-46)33-14-11-15-33/h12,16,18-20,22-23,25-26,30-31,33,40-41,45-47,56-57,62H,10-11,13-15,17,21,24,27-29H2,1-9H3,(H,55,64)/t40-,41-,45-,46-,47-/m0/s1
• InChIKey: WESDCYDKTRJEAJ-CTAHRXIPSA-N
• XLogP: 5.95
• TPSA: 188.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.19
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide?

The IUPAC name of (2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide (CID 161483797) is (2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide.

What is the SMILES notation for (2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide?

The canonical SMILES for (2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide is CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]1N[C@H]1C1CCC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide?

The InChIKey is WESDCYDKTRJEAJ-CTAHRXIPSA-N. The full InChI is InChI=1S/C53H70N8O7/c1-10-60-42-19-18-34-26-38(42)39(48(60)37-16-12-20-54-44(37)30(2)3)27-53(6,7)29-68-52(67)40-17-13-21-61(57-40)50(65)41(24-32-22-35(34)25-36(62)23-32)55-49(64)47(31(4)5)59(9)43(63)28-58(8)51(66)46-45(56-46)33-14-11-15-33/h12,16,18-20,22-23,25-26,30-31,33,40-41,45-47,56-57,62H,10-11,13-15,17,21,24,27-29H2,1-9H3,(H,55,64)/t40-,41-,45-,46-,47-/m0/s1.

What are the key properties of (2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide?

(2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide has a molecular weight of 931.19 g/mol, XLogP of 5.95, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-cyclobutyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide is sourced from PubChem (CID 161483797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).