[4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid

C29H30N4O6S2 — CID 175296382

IUPAC[4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1sc(-c2ccccc2)nc1-c1ccc(NS(=O)(=O)O)cc1
InChIInChI=1S/C29H30N4O6S2/c1-29(2,3)39-28(35)30-23(18-19-10-6-4-7-11-19)25(34)32-27-24(31-26(40-27)21-12-8-5-9-13-21)20-14-16-22(17-15-20)33-41(36,37)38/h4-17,23,33H,18H2,1-3H3,(H,30,35)(H,32,34)(H,36,37,38)/t23-/m0/s1
InChIKeyDTSNWOOKMJGGKJ-QHCPKHFHSA-N
MW594.72 g/mol
LogP5.77
Rot. Bonds9

About [4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid

[4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid (PubChem CID 175296382) has the molecular formula C29H30N4O6S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is [4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid
PubChem CID175296382
Molecular FormulaC29H30N4O6S2
Molecular Weight594.72 g/mol
Exact Mass594.16
IUPAC Name[4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1sc(-c2ccccc2)nc1-c1ccc(NS(=O)(=O)O)cc1
InChIInChI=1S/C29H30N4O6S2/c1-29(2,3)39-28(35)30-23(18-19-10-6-4-7-11-19)25(34)32-27-24(31-26(40-27)21-12-8-5-9-13-21)20-14-16-22(17-15-20)33-41(36,37)38/h4-17,23,33H,18H2,1-3H3,(H,30,35)(H,32,34)(H,36,37,38)/t23-/m0/s1
InChIKeyDTSNWOOKMJGGKJ-QHCPKHFHSA-N
XLogP5.77
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid
CID 126737533
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 57497740
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
[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
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
(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-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid?
The IUPAC name of [4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid (CID 175296382) is [4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid?
The canonical SMILES for [4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1sc(-c2ccccc2)nc1-c1ccc(NS(=O)(=O)O)cc1.
What is the InChIKey of [4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid?
The InChIKey is DTSNWOOKMJGGKJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30N4O6S2/c1-29(2,3)39-28(35)30-23(18-19-10-6-4-7-11-19)25(34)32-27-24(31-26(40-27)21-12-8-5-9-13-21)20-14-16-22(17-15-20)33-41(36,37)38/h4-17,23,33H,18H2,1-3H3,(H,30,35)(H,32,34)(H,36,37,38)/t23-/m0/s1.
What are the key properties of [4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid?
[4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid has a molecular weight of 594.72 g/mol, XLogP of 5.77, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid is sourced from PubChem (CID 175296382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).