2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide

C58H79N11O6S — CID 167213043

About 2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide

2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide (PubChem CID 167213043) has the molecular formula C58H79N11O6S and a molecular weight of 1058.41 g/mol. Its IUPAC name is 2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide
• PubChem CID: 167213043
• Molecular Formula: C58H79N11O6S
• Molecular Weight: 1058.41 g/mol
• Exact Mass: 1057.59
• IUPAC Name: 2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide
• SMILES: CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C(C1CCCC1)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/C58H79N11O6S/c1-6-68-48-16-13-38-26-41(48)43(52(68)42-27-40(30-60-50(42)36(2)74-5)65-24-22-64(23-25-65)39-14-15-39)29-57(3,4)35-75-56(73)44-12-9-19-69(63-44)55(72)45(28-49-61-47(38)32-76-49)62-53(70)51(37-10-7-8-11-37)66-20-17-58(33-66)18-21-67(34-58)54(71)46-31-59-46/h13,16,26-27,30,32,36-37,39,44-46,51,59,63H,6-12,14-15,17-25,28-29,31,33-35H2,1-5H3,(H,62,70)/t36-,44-,45-,46+,51?,58-/m0/s1
• InChIKey: AXPVFOYDSIOQNM-QITPGWEPSA-N
• XLogP: 5.94
• TPSA: 179.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.41
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide?

The IUPAC name of 2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide (CID 167213043) is 2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide.

What is the SMILES notation for 2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide?

The canonical SMILES for 2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide is CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C(C1CCCC1)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 2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide?

The InChIKey is AXPVFOYDSIOQNM-QITPGWEPSA-N. The full InChI is InChI=1S/C58H79N11O6S/c1-6-68-48-16-13-38-26-41(48)43(52(68)42-27-40(30-60-50(42)36(2)74-5)65-24-22-64(23-25-65)39-14-15-39)29-57(3,4)35-75-56(73)44-12-9-19-69(63-44)55(72)45(28-49-61-47(38)32-76-49)62-53(70)51(37-10-7-8-11-37)66-20-17-58(33-66)18-21-67(34-58)54(71)46-31-59-46/h13,16,26-27,30,32,36-37,39,44-46,51,59,63H,6-12,14-15,17-25,28-29,31,33-35H2,1-5H3,(H,62,70)/t36-,44-,45-,46+,51?,58-/m0/s1.

What are the key properties of 2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide?

2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide has a molecular weight of 1058.41 g/mol, XLogP of 5.94, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-[(2R)-aziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]acetamide is sourced from PubChem (CID 167213043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).