(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C55H73N9O8 — CID 171417446

About (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 171417446) has the molecular formula C55H73N9O8 and a molecular weight of 988.24 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 171417446
• Molecular Formula: C55H73N9O8
• Molecular Weight: 988.24 g/mol
• Exact Mass: 987.56
• IUPAC Name: (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cnc(N5CCN(C)CC5)cc3COC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C55H73N9O8/c1-10-48(66)62-18-16-37(31-62)52(68)60(8)49(34(3)4)51(67)57-45-25-35-23-38(26-40(65)24-35)36-14-15-46-41(27-36)42(29-55(5,6)33-72-54(70)44-13-12-17-64(58-44)53(45)69)50(63(46)11-2)43-30-56-47(28-39(43)32-71-9)61-21-19-59(7)20-22-61/h10,14-15,23-24,26-28,30,34,37,44-45,49,58,65H,1,11-13,16-22,25,29,31-33H2,2-9H3,(H,57,67)/t37-,44-,45-,49-/m0/s1
• InChIKey: INZAVDOILKEAKT-AIHGSACJSA-N
• XLogP: 5.16
• TPSA: 182.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.24
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 171417446) is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cnc(N5CCN(C)CC5)cc3COC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is INZAVDOILKEAKT-AIHGSACJSA-N. The full InChI is InChI=1S/C55H73N9O8/c1-10-48(66)62-18-16-37(31-62)52(68)60(8)49(34(3)4)51(67)57-45-25-35-23-38(26-40(65)24-35)36-14-15-46-41(27-36)42(29-55(5,6)33-72-54(70)44-13-12-17-64(58-44)53(45)69)50(63(46)11-2)43-30-56-47(28-39(43)32-71-9)61-21-19-59(7)20-22-61/h10,14-15,23-24,26-28,30,34,37,44-45,49,58,65H,1,11-13,16-22,25,29,31-33H2,2-9H3,(H,57,67)/t37-,44-,45-,49-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 988.24 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)-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-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 171417446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).