(3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate

C23H26ClN5O5S2 — CID 44572351

IUPAC(3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H26ClN5O5S2/c24-18-10-6-7-16(13-18)14-34-23(31)28-19(11-4-5-12-26-36(25,32)33)21(30)29-22-27-20(15-35-22)17-8-2-1-3-9-17/h1-3,6-10,13,15,19,26H,4-5,11-12,14H2,(H,28,31)(H2,25,32,33)(H,27,29,30)/t19-/m0/s1
InChIKeyTVACPPPZSYJRFO-IBGZPJMESA-N
MW552.08 g/mol
LogP3.66
Rot. Bonds12

About (3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate

(3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate (PubChem CID 44572351) has the molecular formula C23H26ClN5O5S2 and a molecular weight of 552.08 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
PubChem CID44572351
Molecular FormulaC23H26ClN5O5S2
Molecular Weight552.08 g/mol
Exact Mass551.11
IUPAC Name(3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H26ClN5O5S2/c24-18-10-6-7-16(13-18)14-34-23(31)28-19(11-4-5-12-26-36(25,32)33)21(30)29-22-27-20(15-35-22)17-8-2-1-3-9-17/h1-3,6-10,13,15,19,26H,4-5,11-12,14H2,(H,28,31)(H2,25,32,33)(H,27,29,30)/t19-/m0/s1
InChIKeyTVACPPPZSYJRFO-IBGZPJMESA-N
XLogP3.66
TPSA152.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(S)-benzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 25211681
(S)-benzyl 1-(4-(4-chlorophenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 25216678
(S)-benzyl 1-(4,5-diphenylthiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 25216810
(S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572289
(S)-benzyl 1-(benzo[d]thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572349
(S)-benzyl 1-(4-tert-butylthiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572350
(S)-benzyl 1-(4-(4-methoxyphenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572406
(S)-benzyl 1-(4-(3-methoxyphenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572407
(S)-benzyl 1-(4-(4-isopropylphenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572466
(S)-4-chlorobenzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572468
benzyl (2S)-2-[(4-phenylthiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 1103586
(3,5-Dichlorophenyl)methyl 4-[[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 137650767

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The IUPAC name of (3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate (CID 44572351) is (3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for (3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The canonical SMILES for (3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The InChIKey is TVACPPPZSYJRFO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26ClN5O5S2/c24-18-10-6-7-16(13-18)14-34-23(31)28-19(11-4-5-12-26-36(25,32)33)21(30)29-22-27-20(15-35-22)17-8-2-1-3-9-17/h1-3,6-10,13,15,19,26H,4-5,11-12,14H2,(H,28,31)(H2,25,32,33)(H,27,29,30)/t19-/m0/s1.
What are the key properties of (3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
(3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate has a molecular weight of 552.08 g/mol, XLogP of 3.66, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 44572351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).