(3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C52H65N7O8 — CID 170070103

About (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 170070103) has the molecular formula C52H65N7O8 and a molecular weight of 916.13 g/mol. Its IUPAC name is (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 170070103
• Molecular Formula: C52H65N7O8
• Molecular Weight: 916.13 g/mol
• Exact Mass: 915.49
• IUPAC Name: (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)C(C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccnc5c3[C@@H](OC)CC5)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C52H65N7O8/c1-9-44(61)57-21-18-33(28-57)49(63)56(7)46(30(3)4)48(62)54-41-24-31-22-34(25-35(60)23-31)32-13-15-42-37(26-32)38(27-52(5,6)29-67-51(65)40-12-11-20-59(55-40)50(41)64)47(58(42)10-2)36-17-19-53-39-14-16-43(66-8)45(36)39/h9,13,15,17,19,22-23,25-26,30,33,40-41,43,46,55,60H,1,10-12,14,16,18,20-21,24,27-29H2,2-8H3,(H,54,62)/t33-,40-,41-,43-,46?/m0/s1
• InChIKey: XBHLVEXNXUMBHS-XFNVKCDPSA-N
• XLogP: 5.90
• TPSA: 175.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.13
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 170070103) is (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)C(C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccnc5c3[C@@H](OC)CC5)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is XBHLVEXNXUMBHS-XFNVKCDPSA-N. The full InChI is InChI=1S/C52H65N7O8/c1-9-44(61)57-21-18-33(28-57)49(63)56(7)46(30(3)4)48(62)54-41-24-31-22-34(25-35(60)23-31)32-13-15-42-37(26-32)38(27-52(5,6)29-67-51(65)40-12-11-20-59(55-40)50(41)64)47(58(42)10-2)36-17-19-53-39-14-16-43(66-8)45(36)39/h9,13,15,17,19,22-23,25-26,30,33,40-41,43,46,55,60H,1,10-12,14,16,18,20-21,24,27-29H2,2-8H3,(H,54,62)/t33-,40-,41-,43-,46?/m0/s1.

What are the key properties of (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 916.13 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[(5S)-5-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170070103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).