[4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid

C31H36N4O6S2 — CID 24815182

IUPAC[4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)[C@@]1(c2ccccc2)NC=CS1
InChIInChI=1S/C31H36N4O6S2/c1-30(2,3)41-29(37)33-26(20-22-10-6-4-7-11-22)28(36)34-27(21-23-14-16-25(17-15-23)35-43(38,39)40)31(32-18-19-42-31)24-12-8-5-9-13-24/h4-19,26-27,32,35H,20-21H2,1-3H3,(H,33,37)(H,34,36)(H,38,39,40)/t26?,27-,31-/m0/s1
InChIKeyFTJHPEVQKCLUKP-XTEJFLLXSA-N
MW624.79 g/mol
LogP4.73
Rot. Bonds11

About [4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid (PubChem CID 24815182) has the molecular formula C31H36N4O6S2 and a molecular weight of 624.79 g/mol. Its IUPAC name is [4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
PubChem CID24815182
Molecular FormulaC31H36N4O6S2
Molecular Weight624.79 g/mol
Exact Mass624.21
IUPAC Name[4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)[C@@]1(c2ccccc2)NC=CS1
InChIInChI=1S/C31H36N4O6S2/c1-30(2,3)41-29(37)33-26(20-22-10-6-4-7-11-22)28(36)34-27(21-23-14-16-25(17-15-23)35-43(38,39)40)31(32-18-19-42-31)24-12-8-5-9-13-24/h4-19,26-27,32,35H,20-21H2,1-3H3,(H,33,37)(H,34,36)(H,38,39,40)/t26?,27-,31-/m0/s1
InChIKeyFTJHPEVQKCLUKP-XTEJFLLXSA-N
XLogP4.73
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.79
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid with MolForge

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Related Compounds

[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid
CID 126737533
[4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid
CID 175296382
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate
CID 100965849

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid (CID 24815182) is [4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)[C@@]1(c2ccccc2)NC=CS1.
What is the InChIKey of [4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The InChIKey is FTJHPEVQKCLUKP-XTEJFLLXSA-N. The full InChI is InChI=1S/C31H36N4O6S2/c1-30(2,3)41-29(37)33-26(20-22-10-6-4-7-11-22)28(36)34-27(21-23-14-16-25(17-15-23)35-43(38,39)40)31(32-18-19-42-31)24-12-8-5-9-13-24/h4-19,26-27,32,35H,20-21H2,1-3H3,(H,33,37)(H,34,36)(H,38,39,40)/t26?,27-,31-/m0/s1.
What are the key properties of [4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid has a molecular weight of 624.79 g/mol, XLogP of 4.73, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[(2S)-2-phenyl-3H-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24815182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).