(4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide

C32H33FN4O5 — CID 178002921

About (4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide

(4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide (PubChem CID 178002921) has the molecular formula C32H33FN4O5 and a molecular weight of 572.64 g/mol. Its IUPAC name is (4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide
• PubChem CID: 178002921
• Molecular Formula: C32H33FN4O5
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.24
• IUPAC Name: (4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)C12CC[C@H](N)C(C1)C2)CC3
• InChI: InChI=1S/C32H33FN4O5/c1-3-32(41)19-8-24-27-17(12-37(24)28(38)18(19)13-42-30(32)40)26-22(36-29(39)31-7-6-21(34)15(10-31)11-31)5-4-16-14(2)20(33)9-23(35-27)25(16)26/h8-9,15,21-22,41H,3-7,10-13,34H2,1-2H3,(H,36,39)/t15?,21-,22?,31?,32-/m0/s1
• InChIKey: KCGORJZQQSSCHL-MVMCARJASA-N
• XLogP: 3.15
• TPSA: 136.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide?

The IUPAC name of (4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide (CID 178002921) is (4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide.

What is the SMILES notation for (4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide?

The canonical SMILES for (4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)C12CC[C@H](N)C(C1)C2)CC3.

What is the InChIKey of (4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide?

The InChIKey is KCGORJZQQSSCHL-MVMCARJASA-N. The full InChI is InChI=1S/C32H33FN4O5/c1-3-32(41)19-8-24-27-17(12-37(24)28(38)18(19)13-42-30(32)40)26-22(36-29(39)31-7-6-21(34)15(10-31)11-31)5-4-16-14(2)20(33)9-23(35-27)25(16)26/h8-9,15,21-22,41H,3-7,10-13,34H2,1-2H3,(H,36,39)/t15?,21-,22?,31?,32-/m0/s1.

What are the key properties of (4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide?

(4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide has a molecular weight of 572.64 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]bicyclo[3.1.1]heptane-1-carboxamide is sourced from PubChem (CID 178002921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).