[(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid

C24H35N3O6S2 — CID 122701106

IUPAC[(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
SMILESCC(c1cccs1)N(C[C@H](CCCCNC(=O)O)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H35N3O6S2/c1-18(21-14-10-16-34-21)27(35(31,32)20-12-6-5-7-13-20)17-19(11-8-9-15-25-22(28)29)26-23(30)33-24(2,3)4/h5-7,10,12-14,16,18-19,25H,8-9,11,15,17H2,1-4H3,(H,26,30)(H,28,29)/t18?,19-/m0/s1
InChIKeyCSTGUPDIXOPMHF-GGYWPGCISA-N
MW525.69 g/mol
LogP4.83
Rot. Bonds12

About [(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid

[(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid (PubChem CID 122701106) has the molecular formula C24H35N3O6S2 and a molecular weight of 525.69 g/mol. Its IUPAC name is [(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid.

Molecular Properties

Compound Name[(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
PubChem CID122701106
Molecular FormulaC24H35N3O6S2
Molecular Weight525.69 g/mol
Exact Mass525.20
IUPAC Name[(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
SMILESCC(c1cccs1)N(C[C@H](CCCCNC(=O)O)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H35N3O6S2/c1-18(21-14-10-16-34-21)27(35(31,32)20-12-6-5-7-13-20)17-19(11-8-9-15-25-22(28)29)26-23(30)33-24(2,3)4/h5-7,10,12-14,16,18-19,25H,8-9,11,15,17H2,1-4H3,(H,26,30)(H,28,29)/t18?,19-/m0/s1
InChIKeyCSTGUPDIXOPMHF-GGYWPGCISA-N
XLogP4.83
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
The IUPAC name of [(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid (CID 122701106) is [(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid.
What is the SMILES notation for [(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
The canonical SMILES for [(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid is CC(c1cccs1)N(C[C@H](CCCCNC(=O)O)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
The InChIKey is CSTGUPDIXOPMHF-GGYWPGCISA-N. The full InChI is InChI=1S/C24H35N3O6S2/c1-18(21-14-10-16-34-21)27(35(31,32)20-12-6-5-7-13-20)17-19(11-8-9-15-25-22(28)29)26-23(30)33-24(2,3)4/h5-7,10,12-14,16,18-19,25H,8-9,11,15,17H2,1-4H3,(H,26,30)(H,28,29)/t18?,19-/m0/s1.
What are the key properties of [(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
[(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid has a molecular weight of 525.69 g/mol, XLogP of 4.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-[benzenesulfonyl(1-thiophen-2-ylethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid is sourced from PubChem (CID 122701106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).