(2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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

C56H75N9O6S — CID 166144129

About (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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

(2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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 166144129) has the molecular formula C56H75N9O6S and a molecular weight of 1002.34 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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: (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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: 166144129
• Molecular Formula: C56H75N9O6S
• Molecular Weight: 1002.34 g/mol
• Exact Mass: 1001.56
• IUPAC Name: (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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: CCN1[C@H](C2CC2)[C@@H]1C(=O)N1CC[C@]2(CCN([C@H](C(=O)N[C@H]3Cc4nc(cs4)-c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C3CCCC3)C2)C1
• InChI: InChI=1S/C56H75N9O6S/c1-7-63-44-20-19-37-27-39(44)40(49(63)38-15-11-23-57-46(38)34(3)70-6)29-55(4,5)33-71-54(69)41-16-12-24-65(60-41)52(67)42(28-45-58-43(37)30-72-45)59-51(66)48(35-13-9-10-14-35)61-25-21-56(31-61)22-26-62(32-56)53(68)50-47(36-17-18-36)64(50)8-2/h11,15,19-20,23,27,30,34-36,41-42,47-48,50,60H,7-10,12-14,16-18,21-22,24-26,28-29,31-33H2,1-6H3,(H,59,66)/t34-,41-,42-,47+,48-,50+,56-,64?/m0/s1
• InChIKey: LZUOCDZNZFIUKG-MCBHYSLTSA-N
• XLogP: 7.17
• TPSA: 154.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.34
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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 (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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 166144129) is (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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 (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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 (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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 CCN1[C@H](C2CC2)[C@@H]1C(=O)N1CC[C@]2(CCN([C@H](C(=O)N[C@H]3Cc4nc(cs4)-c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C3CCCC3)C2)C1.

What is the InChIKey of (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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 LZUOCDZNZFIUKG-MCBHYSLTSA-N. The full InChI is InChI=1S/C56H75N9O6S/c1-7-63-44-20-19-37-27-39(44)40(49(63)38-15-11-23-57-46(38)34(3)70-6)29-55(4,5)33-71-54(69)41-16-12-24-65(60-41)52(67)42(28-45-58-43(37)30-72-45)59-51(66)48(35-13-9-10-14-35)61-25-21-56(31-61)22-26-62(32-56)53(68)50-47(36-17-18-36)64(50)8-2/h11,15,19-20,23,27,30,34-36,41-42,47-48,50,60H,7-10,12-14,16-18,21-22,24-26,28-29,31-33H2,1-6H3,(H,59,66)/t34-,41-,42-,47+,48-,50+,56-,64?/m0/s1.

What are the key properties of (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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?

(2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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 1002.34 g/mol, XLogP of 7.17, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-ethylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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 166144129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).