2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

C32H36N2O6S — CID 23385770

IUPAC2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC2CC2)C(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C32H36N2O6S/c1-22-13-17-24(18-14-22)41(38,39)34(20-23-15-16-23)30(31(35)36)12-6-7-19-33-32(37)40-21-29-27-10-4-2-8-25(27)26-9-3-5-11-28(26)29/h2-5,8-11,13-14,17-18,23,29-30H,6-7,12,15-16,19-21H2,1H3,(H,33,37)(H,35,36)
InChIKeyBZXPRPQYBKHJGU-UHFFFAOYSA-N
MW576.72 g/mol
LogP5.56
Rot. Bonds13

About 2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 23385770) has the molecular formula C32H36N2O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
PubChem CID23385770
Molecular FormulaC32H36N2O6S
Molecular Weight576.72 g/mol
Exact Mass576.23
IUPAC Name2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC2CC2)C(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C32H36N2O6S/c1-22-13-17-24(18-14-22)41(38,39)34(20-23-15-16-23)30(31(35)36)12-6-7-19-33-32(37)40-21-29-27-10-4-2-8-25(27)26-9-3-5-11-28(26)29/h2-5,8-11,13-14,17-18,23,29-30H,6-7,12,15-16,19-21H2,1H3,(H,33,37)(H,35,36)
InChIKeyBZXPRPQYBKHJGU-UHFFFAOYSA-N
XLogP5.56
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid with MolForge

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Related Compounds

sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
CID 23680333
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 3013752
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
(2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013749
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 138113808
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid
CID 138114577
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid
CID 513412
6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 138114651
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 23385770) is 2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is Cc1ccc(S(=O)(=O)N(CC2CC2)C(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of 2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is BZXPRPQYBKHJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6S/c1-22-13-17-24(18-14-22)41(38,39)34(20-23-15-16-23)30(31(35)36)12-6-7-19-33-32(37)40-21-29-27-10-4-2-8-25(27)26-9-3-5-11-28(26)29/h2-5,8-11,13-14,17-18,23,29-30H,6-7,12,15-16,19-21H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 576.72 g/mol, XLogP of 5.56, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 23385770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).