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

C23H33N3O6S2 — CID 118113328

IUPAC[(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)O)CN(Cc1cccs1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H33N3O6S2/c1-23(2,3)32-22(29)25-18(10-7-8-14-24-21(27)28)16-26(17-19-11-9-15-33-19)34(30,31)20-12-5-4-6-13-20/h4-6,9,11-13,15,18,24H,7-8,10,14,16-17H2,1-3H3,(H,25,29)(H,27,28)/t18-/m0/s1
InChIKeyLVKYIKCEHVRWSD-SFHVURJKSA-N
MW511.67 g/mol
LogP4.27
Rot. Bonds12

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

[(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid (PubChem CID 118113328) has the molecular formula C23H33N3O6S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is [(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid.

Molecular Properties

Compound Name[(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
PubChem CID118113328
Molecular FormulaC23H33N3O6S2
Molecular Weight511.67 g/mol
Exact Mass511.18
IUPAC Name[(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)O)CN(Cc1cccs1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H33N3O6S2/c1-23(2,3)32-22(29)25-18(10-7-8-14-24-21(27)28)16-26(17-19-11-9-15-33-19)34(30,31)20-12-5-4-6-13-20/h4-6,9,11-13,15,18,24H,7-8,10,14,16-17H2,1-3H3,(H,25,29)(H,27,28)/t18-/m0/s1
InChIKeyLVKYIKCEHVRWSD-SFHVURJKSA-N
XLogP4.27
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.27
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(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
The IUPAC name of [(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid (CID 118113328) is [(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid.
What is the SMILES notation for [(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
The canonical SMILES for [(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)O)CN(Cc1cccs1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
The InChIKey is LVKYIKCEHVRWSD-SFHVURJKSA-N. The full InChI is InChI=1S/C23H33N3O6S2/c1-23(2,3)32-22(29)25-18(10-7-8-14-24-21(27)28)16-26(17-19-11-9-15-33-19)34(30,31)20-12-5-4-6-13-20/h4-6,9,11-13,15,18,24H,7-8,10,14,16-17H2,1-3H3,(H,25,29)(H,27,28)/t18-/m0/s1.
What are the key properties of [(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?
[(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid has a molecular weight of 511.67 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-[benzenesulfonyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid is sourced from PubChem (CID 118113328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).