7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C32H41ClFN5O6 — CID 59964913

IUPAC7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)NC1C=CCC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)CC21
InChIInChI=1S/C32H41ClFN5O6/c1-32(2,3)45-31(44)37-24(8-4-5-12-35)29(41)36-23-9-6-7-17-14-38(15-20(17)23)27-22(34)13-19-26(25(27)33)39(18-10-11-18)16-21(28(19)40)30(42)43/h6,9,13,16-18,20,23-24H,4-5,7-8,10-12,14-15,35H2,1-3H3,(H,36,41)(H,37,44)(H,42,43)/t17?,20?,23?,24-/m0/s1
InChIKeyOMWUCNCSOHHDMZ-KIVZHARMSA-N
MW646.16 g/mol
LogP4.35
Rot. Bonds10

About 7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 59964913) has the molecular formula C32H41ClFN5O6 and a molecular weight of 646.16 g/mol. Its IUPAC name is 7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID59964913
Molecular FormulaC32H41ClFN5O6
Molecular Weight646.16 g/mol
Exact Mass645.27
IUPAC Name7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)NC1C=CCC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)CC21
InChIInChI=1S/C32H41ClFN5O6/c1-32(2,3)45-31(44)37-24(8-4-5-12-35)29(41)36-23-9-6-7-17-14-38(15-20(17)23)27-22(34)13-19-26(25(27)33)39(18-10-11-18)16-21(28(19)40)30(42)43/h6,9,13,16-18,20,23-24H,4-5,7-8,10-12,14-15,35H2,1-3H3,(H,36,41)(H,37,44)(H,42,43)/t17?,20?,23?,24-/m0/s1
InChIKeyOMWUCNCSOHHDMZ-KIVZHARMSA-N
XLogP4.35
TPSA155.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.16
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 59964913) is 7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)NC1C=CCC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)CC21.
What is the InChIKey of 7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is OMWUCNCSOHHDMZ-KIVZHARMSA-N. The full InChI is InChI=1S/C32H41ClFN5O6/c1-32(2,3)45-31(44)37-24(8-4-5-12-35)29(41)36-23-9-6-7-17-14-38(15-20(17)23)27-22(34)13-19-26(25(27)33)39(18-10-11-18)16-21(28(19)40)30(42)43/h6,9,13,16-18,20,23-24H,4-5,7-8,10-12,14-15,35H2,1-3H3,(H,36,41)(H,37,44)(H,42,43)/t17?,20?,23?,24-/m0/s1.
What are the key properties of 7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 646.16 g/mol, XLogP of 4.35, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59964913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).