7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione

C59H72FN5O12 — CID 160686999

About 7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione

7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione (PubChem CID 160686999) has the molecular formula C59H72FN5O12 and a molecular weight of 1062.25 g/mol. Its IUPAC name is 7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione.

Molecular Properties

• Compound Name: 7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione
• PubChem CID: 160686999
• Molecular Formula: C59H72FN5O12
• Molecular Weight: 1062.25 g/mol
• Exact Mass: 1061.52
• IUPAC Name: 7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione
• SMILES: CC(C)[C@@H](C)C(=O)C[C@@H](C)C(=O)Cc1ccc(CO)cc1.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](C)CC(=O)[C@H](NC(=O)OCc5ccccc5)C(C)C)cc4)CC3)cc21
• InChI: InChI=1S/C41H46FN5O9.C18H26O3/c1-5-45-22-31(39(51)52)37(49)30-20-32(42)34(21-33(30)45)46-15-17-47(18-16-46)41(54)56-24-28-11-13-29(14-12-28)43-38(50)26(4)19-35(48)36(25(2)3)44-40(53)55-23-27-9-7-6-8-10-27;1-12(2)14(4)18(21)9-13(3)17(20)10-15-5-7-16(11-19)8-6-15/h6-14,20-22,25-26,36H,5,15-19,23-24H2,1-4H3,(H,43,50)(H,44,53)(H,51,52);5-8,12-14,19H,9-11H2,1-4H3/t26-,36-;13-,14-/m11/s1
• InChIKey: ROWYUUOLKLSGSL-IFZDCQMLSA-N
• XLogP: 8.98
• TPSA: 230.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.25
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione?

The IUPAC name of 7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione (CID 160686999) is 7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione.

What is the SMILES notation for 7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione?

The canonical SMILES for 7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione is CC(C)[C@@H](C)C(=O)C[C@@H](C)C(=O)Cc1ccc(CO)cc1.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](C)CC(=O)[C@H](NC(=O)OCc5ccccc5)C(C)C)cc4)CC3)cc21.

What is the InChIKey of 7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione?

The InChIKey is ROWYUUOLKLSGSL-IFZDCQMLSA-N. The full InChI is InChI=1S/C41H46FN5O9.C18H26O3/c1-5-45-22-31(39(51)52)37(49)30-20-32(42)34(21-33(30)45)46-15-17-47(18-16-46)41(54)56-24-28-11-13-29(14-12-28)43-38(50)26(4)19-35(48)36(25(2)3)44-40(53)55-23-27-9-7-6-8-10-27;1-12(2)14(4)18(21)9-13(3)17(20)10-15-5-7-16(11-19)8-6-15/h6-14,20-22,25-26,36H,5,15-19,23-24H2,1-4H3,(H,43,50)(H,44,53)(H,51,52);5-8,12-14,19H,9-11H2,1-4H3/t26-,36-;13-,14-/m11/s1.

What are the key properties of 7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione?

7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione has a molecular weight of 1062.25 g/mol, XLogP of 8.98, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione is sourced from PubChem (CID 160686999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).