[(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate

C59H79N9O9 — CID 176787029

About [(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate

[(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate (PubChem CID 176787029) has the molecular formula C59H79N9O9 and a molecular weight of 1058.33 g/mol. Its IUPAC name is [(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate
• PubChem CID: 176787029
• Molecular Formula: C59H79N9O9
• Molecular Weight: 1058.33 g/mol
• Exact Mass: 1057.60
• IUPAC Name: [(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(OC(=O)NCN4CCN(C)CC4)cc(c3)-c3ccc4c(c3)c(c(-c3ccccc3CCOC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C59H79N9O9/c1-10-51(69)66-23-20-42(35-66)55(71)64(8)52(38(3)4)54(70)61-49-31-39-29-43(32-44(30-39)77-58(74)60-37-65-26-24-63(7)25-27-65)41-18-19-50-46(33-41)47(53(67(50)11-2)45-16-13-12-15-40(45)21-28-75-9)34-59(5,6)36-76-57(73)48-17-14-22-68(62-48)56(49)72/h10,12-13,15-16,18-19,29-30,32-33,38,42,48-49,52,62H,1,11,14,17,20-28,31,34-37H2,2-9H3,(H,60,74)(H,61,70)/t42-,48-,49-,52-/m0/s1
• InChIKey: BEMOIKKCZZGBAJ-LJYBYCSHSA-N
• XLogP: 5.64
• TPSA: 187.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.33
LogP ≤ 5	5.64
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 [(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate?

The IUPAC name of [(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate (CID 176787029) is [(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate.

What is the SMILES notation for [(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate?

The canonical SMILES for [(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(OC(=O)NCN4CCN(C)CC4)cc(c3)-c3ccc4c(c3)c(c(-c3ccccc3CCOC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of [(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate?

The InChIKey is BEMOIKKCZZGBAJ-LJYBYCSHSA-N. The full InChI is InChI=1S/C59H79N9O9/c1-10-51(69)66-23-20-42(35-66)55(71)64(8)52(38(3)4)54(70)61-49-31-39-29-43(32-44(30-39)77-58(74)60-37-65-26-24-63(7)25-27-65)41-18-19-50-46(33-41)47(53(67(50)11-2)45-16-13-12-15-40(45)21-28-75-9)34-59(5,6)36-76-57(73)48-17-14-22-68(62-48)56(49)72/h10,12-13,15-16,18-19,29-30,32-33,38,42,48-49,52,62H,1,11,14,17,20-28,31,34-37H2,2-9H3,(H,60,74)(H,61,70)/t42-,48-,49-,52-/m0/s1.

What are the key properties of [(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate?

[(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate has a molecular weight of 1058.33 g/mol, XLogP of 5.64, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,14S)-22-ethyl-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-8-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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-4-yl] N-[(4-methylpiperazin-1-yl)methyl]carbamate is sourced from PubChem (CID 176787029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).