(2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide

C59H80N10O7 — CID 159239950

About (2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide

(2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide (PubChem CID 159239950) has the molecular formula C59H80N10O7 and a molecular weight of 1041.35 g/mol. Its IUPAC name is (2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide
• PubChem CID: 159239950
• Molecular Formula: C59H80N10O7
• Molecular Weight: 1041.35 g/mol
• Exact Mass: 1040.62
• IUPAC Name: (2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](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/C59H80N10O7/c1-9-68-48-19-18-39-29-43(48)45(54(68)44-30-41(32-60-50(44)35(2)3)67-23-21-64(6)22-24-67)31-59(4,5)34-76-58(75)46-15-12-20-69(63-46)56(73)47(27-36-25-40(39)28-42(70)26-36)61-55(72)53(38-13-10-11-14-38)66(8)49(71)33-65(7)57(74)52-51(62-52)37-16-17-37/h18-19,25-26,28-30,32,35,37-38,46-47,51-53,62-63,70H,9-17,20-24,27,31,33-34H2,1-8H3,(H,61,72)/t46-,47-,51+,52+,53-/m0/s1
• InChIKey: KTYLPFUQTISCCT-HBEOLSLXSA-N
• XLogP: 5.85
• TPSA: 194.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.35
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide?

The IUPAC name of (2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide (CID 159239950) is (2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide.

What is the SMILES notation for (2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide?

The canonical SMILES for (2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide is CCn1c(-c2cc(N3CCN(C)CC3)cnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](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 (2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide?

The InChIKey is KTYLPFUQTISCCT-HBEOLSLXSA-N. The full InChI is InChI=1S/C59H80N10O7/c1-9-68-48-19-18-39-29-43(48)45(54(68)44-30-41(32-60-50(44)35(2)3)67-23-21-64(6)22-24-67)31-59(4,5)34-76-58(75)46-15-12-20-69(63-46)56(73)47(27-36-25-40(39)28-42(70)26-36)61-55(72)53(38-13-10-11-14-38)66(8)49(71)33-65(7)57(74)52-51(62-52)37-16-17-37/h18-19,25-26,28-30,32,35,37-38,46-47,51-53,62-63,70H,9-17,20-24,27,31,33-34H2,1-8H3,(H,61,72)/t46-,47-,51+,52+,53-/m0/s1.

What are the key properties of (2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide?

(2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide has a molecular weight of 1041.35 g/mol, XLogP of 5.85, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[2-[[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[5-(4-methylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-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]-2-oxoethyl]-methylamino]-2-oxoethyl]-3-cyclopropyl-N-methylaziridine-2-carboxamide is sourced from PubChem (CID 159239950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).