(2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide

C59H80N10O6 — CID 167212108

About (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide

(2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide (PubChem CID 167212108) has the molecular formula C59H80N10O6 and a molecular weight of 1025.35 g/mol. Its IUPAC name is (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide
• PubChem CID: 167212108
• Molecular Formula: C59H80N10O6
• Molecular Weight: 1025.35 g/mol
• Exact Mass: 1024.63
• IUPAC Name: (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide
• SMILES: CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)[C@H]4CN4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C59H80N10O6/c1-8-68-50-17-14-41-29-44(50)46(53(68)45-30-43(32-61-51(45)38(4)74-7)65-25-23-64(24-26-65)42-15-16-42)31-58(5,6)36-75-57(73)47-13-10-20-69(63-47)56(72)48(28-39-11-9-12-40(41)27-39)62-54(70)52(37(2)3)66-21-18-59(34-66)19-22-67(35-59)55(71)49-33-60-49/h9,11-12,14,17,27,29-30,32,37-38,42,47-49,52,60,63H,8,10,13,15-16,18-26,28,31,33-36H2,1-7H3,(H,62,70)/t38-,47-,48-,49+,52-,59-/m0/s1
• InChIKey: LDFMLSVVFZSVBK-FSPIWKHDSA-N
• XLogP: 5.95
• TPSA: 166.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.35
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
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 (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide?

The IUPAC name of (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide (CID 167212108) is (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide is CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)[C@H]4CN4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide?

The InChIKey is LDFMLSVVFZSVBK-FSPIWKHDSA-N. The full InChI is InChI=1S/C59H80N10O6/c1-8-68-50-17-14-41-29-44(50)46(53(68)45-30-43(32-61-51(45)38(4)74-7)65-25-23-64(24-26-65)42-15-16-42)31-58(5,6)36-75-57(73)47-13-10-20-69(63-47)56(72)48(28-39-11-9-12-40(41)27-39)62-54(70)52(37(2)3)66-21-18-59(34-66)19-22-67(35-59)55(71)49-33-60-49/h9,11-12,14,17,27,29-30,32,37-38,42,47-49,52,60,63H,8,10,13,15-16,18-26,28,31,33-36H2,1-7H3,(H,62,70)/t38-,47-,48-,49+,52-,59-/m0/s1.

What are the key properties of (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide?

(2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide has a molecular weight of 1025.35 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-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]-3-methylbutanamide is sourced from PubChem (CID 167212108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).