[(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate

C58H76N8O9 — CID 167212086

About [(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate

[(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate (PubChem CID 167212086) has the molecular formula C58H76N8O9 and a molecular weight of 1029.29 g/mol. Its IUPAC name is [(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate
• PubChem CID: 167212086
• Molecular Formula: C58H76N8O9
• Molecular Weight: 1029.29 g/mol
• Exact Mass: 1028.57
• IUPAC Name: [(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(cc(OC(=O)C(C)C)c1)C[C@H](NC(=O)C(C1CCCC1)N(C)C(=O)CN(C)C(=O)[C@@H]1N[C@@H]1C1CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C58H76N8O9/c1-10-65-46-22-21-38-29-42(46)43(52(65)41-17-13-23-59-48(41)34(4)73-9)30-58(5,6)32-74-57(72)44-18-14-24-66(62-44)54(69)45(27-35-25-39(38)28-40(26-35)75-56(71)33(2)3)60-53(68)51(37-15-11-12-16-37)64(8)47(67)31-63(7)55(70)50-49(61-50)36-19-20-36/h13,17,21-23,25-26,28-29,33-34,36-37,44-45,49-51,61-62H,10-12,14-16,18-20,24,27,30-32H2,1-9H3,(H,60,68)/t34-,44-,45-,49+,50+,51?/m0/s1
• InChIKey: VNWIUIRCLFTGAU-SQOGLIDFSA-N
• XLogP: 6.53
• TPSA: 203.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.29
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate?

The IUPAC name of [(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate (CID 167212086) is [(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate.

What is the SMILES notation for [(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate?

The canonical SMILES for [(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(cc(OC(=O)C(C)C)c1)C[C@H](NC(=O)C(C1CCCC1)N(C)C(=O)CN(C)C(=O)[C@@H]1N[C@@H]1C1CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of [(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate?

The InChIKey is VNWIUIRCLFTGAU-SQOGLIDFSA-N. The full InChI is InChI=1S/C58H76N8O9/c1-10-65-46-22-21-38-29-42(46)43(52(65)41-17-13-23-59-48(41)34(4)73-9)30-58(5,6)32-74-57(72)44-18-14-24-66(62-44)54(69)45(27-35-25-39(38)28-40(26-35)75-56(71)33(2)3)60-53(68)51(37-15-11-12-16-37)64(8)47(67)31-63(7)55(70)50-49(61-50)36-19-20-36/h13,17,21-23,25-26,28-29,33-34,36-37,44-45,49-51,61-62H,10-12,14-16,18-20,24,27,30-32H2,1-9H3,(H,60,68)/t34-,44-,45-,49+,50+,51?/m0/s1.

What are the key properties of [(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate?

[(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate has a molecular weight of 1029.29 g/mol, XLogP of 6.53, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,14S)-8-[[2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-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-4-yl] 2-methylpropanoate is sourced from PubChem (CID 167212086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).