N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide

C64H82F2N10O7S — CID 177002520

About N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide

N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide (PubChem CID 177002520) has the molecular formula C64H82F2N10O7S and a molecular weight of 1173.49 g/mol. Its IUPAC name is N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide
• PubChem CID: 177002520
• Molecular Formula: C64H82F2N10O7S
• Molecular Weight: 1173.49 g/mol
• Exact Mass: 1172.61
• IUPAC Name: N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide
• SMILES: CCn1c(-c2cc(N3CCOCC3)cnc2[C@H](C)OC)c2c3cc(c(F)cc31)-c1csc(n1)C[C@H](N(C)C(=O)[C@H](C1CCCC1)N(C)C(=O)C1(F)CCN(C(=O)[C@@H]3NC3=C3CC3)CC1)/C(=C1/C=CC1C)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C64H82F2N10O7S/c1-9-75-50-31-47(65)44-30-43(50)46(57(75)45-29-41(73-25-27-82-28-26-73)34-67-53(45)38(3)81-8)33-63(4,5)36-83-61(79)48-15-12-22-76(70-48)58(42-19-16-37(42)2)51(32-52-68-49(44)35-84-52)71(6)60(78)56(40-13-10-11-14-40)72(7)62(80)64(66)20-23-74(24-21-64)59(77)55-54(69-55)39-17-18-39/h16,19,29-31,34-35,37-38,40,48,51,55-56,69-70H,9-15,17-18,20-28,32-33,36H2,1-8H3/b58-42+/t37?,38-,48-,51-,55+,56-/m0/s1
• InChIKey: IXTAVFJDMMYDQG-JNENPDRZSA-N
• XLogP: 8.82
• TPSA: 176.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.49
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
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 N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide?

The IUPAC name of N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide (CID 177002520) is N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide is CCn1c(-c2cc(N3CCOCC3)cnc2[C@H](C)OC)c2c3cc(c(F)cc31)-c1csc(n1)C[C@H](N(C)C(=O)[C@H](C1CCCC1)N(C)C(=O)C1(F)CCN(C(=O)[C@@H]3NC3=C3CC3)CC1)/C(=C1/C=CC1C)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide?

The InChIKey is IXTAVFJDMMYDQG-JNENPDRZSA-N. The full InChI is InChI=1S/C64H82F2N10O7S/c1-9-75-50-31-47(65)44-30-43(50)46(57(75)45-29-41(73-25-27-82-28-26-73)34-67-53(45)38(3)81-8)33-63(4,5)36-83-61(79)48-15-12-22-76(70-48)58(42-19-16-37(42)2)51(32-52-68-49(44)35-84-52)71(6)60(78)56(40-13-10-11-14-40)72(7)62(80)64(66)20-23-74(24-21-64)59(77)55-54(69-55)39-17-18-39/h16,19,29-31,34-35,37-38,40,48,51,55-56,69-70H,9-15,17-18,20-28,32-33,36H2,1-8H3/b58-42+/t37?,38-,48-,51-,55+,56-/m0/s1.

What are the key properties of N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide?

N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide has a molecular weight of 1173.49 g/mol, XLogP of 8.82, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclopentyl-2-[[(7S,8E,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8-(4-methylcyclobut-2-en-1-ylidene)-14-oxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-methylamino]-2-oxoethyl]-1-[(2R)-3-cyclopropylideneaziridine-2-carbonyl]-4-fluoro-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 177002520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).