benzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate

C21H31N5O5S2 — CID 44572350

IUPACbenzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESCC(C)(C)c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C21H31N5O5S2/c1-21(2,3)17-14-32-19(25-17)26-18(27)16(11-7-8-12-23-33(22,29)30)24-20(28)31-13-15-9-5-4-6-10-15/h4-6,9-10,14,16,23H,7-8,11-13H2,1-3H3,(H,24,28)(H2,22,29,30)(H,25,26,27)/t16-/m0/s1
InChIKeyBBDWOHDPFZUDCG-INIZCTEOSA-N
MW497.64 g/mol
LogP2.64
Rot. Bonds11

About benzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate (PubChem CID 44572350) has the molecular formula C21H31N5O5S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
PubChem CID44572350
Molecular FormulaC21H31N5O5S2
Molecular Weight497.64 g/mol
Exact Mass497.18
IUPAC Namebenzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESCC(C)(C)c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C21H31N5O5S2/c1-21(2,3)17-14-32-19(25-17)26-18(27)16(11-7-8-12-23-33(22,29)30)24-20(28)31-13-15-9-5-4-6-10-15/h4-6,9-10,14,16,23H,7-8,11-13H2,1-3H3,(H,24,28)(H2,22,29,30)(H,25,26,27)/t16-/m0/s1
InChIKeyBBDWOHDPFZUDCG-INIZCTEOSA-N
XLogP2.64
TPSA152.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.64
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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Launch Full Analysis

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)-3-chlorobenzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572351
(S)-ethyl 2-(2-(benzyloxycarbonylamino)-6-(sulfamoylamino)hexanamido)thiazole-4-carboxylate
CID 44572405
(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
[(4-Methyl-thiazol-2-ylcarbamoyl)-methyl]-carbamic acid benzyl ester
CID 651380
(S)-benzyl 1-oxo-6-(sulfamoylamino)-1-(thiazol-2-ylamino)hexan-2-ylcarbamate
CID 25216677
(S)-Ethyl 2-(2-(2-(tert-butoxycarbonylamino)-3-phenylpropanamido)thiazol-4-yl) acetate (9a)
CID 99421164

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate (CID 44572350) is benzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate is CC(C)(C)c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
The InChIKey is BBDWOHDPFZUDCG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N5O5S2/c1-21(2,3)17-14-32-19(25-17)26-18(27)16(11-7-8-12-23-33(22,29)30)24-20(28)31-13-15-9-5-4-6-10-15/h4-6,9-10,14,16,23H,7-8,11-13H2,1-3H3,(H,24,28)(H2,22,29,30)(H,25,26,27)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 2.64, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 44572350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).