amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate

C28H28N4O6S2 — CID 174692267

IUPACamino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate
SMILESCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)ON)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C28H28N4O6S2/c1-37-28(34)32-23(16-19-8-4-2-5-9-19)26(33)30-24(17-20-12-14-22(15-13-20)40(35,36)38-29)27-31-25(18-39-27)21-10-6-3-7-11-21/h2-15,18,23-24H,16-17,29H2,1H3,(H,30,33)(H,32,34)/t23-,24-/m0/s1
InChIKeyGRLGIEYQCAVOQT-ZEQRLZLVSA-N
MW580.69 g/mol
LogP3.76
Rot. Bonds11

About amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate

amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate (PubChem CID 174692267) has the molecular formula C28H28N4O6S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate.

Molecular Properties

Compound Nameamino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate
PubChem CID174692267
Molecular FormulaC28H28N4O6S2
Molecular Weight580.69 g/mol
Exact Mass580.15
IUPAC Nameamino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate
SMILESCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)ON)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C28H28N4O6S2/c1-37-28(34)32-23(16-19-8-4-2-5-9-19)26(33)30-24(17-20-12-14-22(15-13-20)40(35,36)38-29)27-31-25(18-39-27)21-10-6-3-7-11-21/h2-15,18,23-24H,16-17,29H2,1H3,(H,30,33)(H,32,34)/t23-,24-/m0/s1
InChIKeyGRLGIEYQCAVOQT-ZEQRLZLVSA-N
XLogP3.76
TPSA149.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonate
CID 174692241
amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate
CID 174635222
[4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66767026
methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 164540451
2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-4-methyl-1,3-thiazole
CID 134174079
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90404873
2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-thiophen-2-yl-1,3-thiazole
CID 144710291
[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid
CID 71225551
[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 57497740
4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole
CID 134173739
ethyl N-[(2S)-1-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144710287

Frequently Asked Questions

What is the IUPAC name of amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate?
The IUPAC name of amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate (CID 174692267) is amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate.
What is the SMILES notation for amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate?
The canonical SMILES for amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate is COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)ON)cc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate?
The InChIKey is GRLGIEYQCAVOQT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H28N4O6S2/c1-37-28(34)32-23(16-19-8-4-2-5-9-19)26(33)30-24(17-20-12-14-22(15-13-20)40(35,36)38-29)27-31-25(18-39-27)21-10-6-3-7-11-21/h2-15,18,23-24H,16-17,29H2,1H3,(H,30,33)(H,32,34)/t23-,24-/m0/s1.
What are the key properties of amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate?
amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate has a molecular weight of 580.69 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate is sourced from PubChem (CID 174692267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).