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

C24H29N5O6S2 — CID 44572406

IUPACbenzyl N-[(2S)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESCOc1ccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C24H29N5O6S2/c1-34-19-12-10-18(11-13-19)21-16-36-23(27-21)29-22(30)20(9-5-6-14-26-37(25,32)33)28-24(31)35-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,16,20,26H,5-6,9,14-15H2,1H3,(H,28,31)(H2,25,32,33)(H,27,29,30)/t20-/m0/s1
InChIKeyLBOMHEXDQUUXCW-FQEVSTJZSA-N
MW547.66 g/mol
LogP3.02
Rot. Bonds13

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

benzyl N-[(2S)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate (PubChem CID 44572406) has the molecular formula C24H29N5O6S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
PubChem CID44572406
Molecular FormulaC24H29N5O6S2
Molecular Weight547.66 g/mol
Exact Mass547.16
IUPAC Namebenzyl N-[(2S)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESCOc1ccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C24H29N5O6S2/c1-34-19-12-10-18(11-13-19)21-16-36-23(27-21)29-22(30)20(9-5-6-14-26-37(25,32)33)28-24(31)35-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,16,20,26H,5-6,9,14-15H2,1H3,(H,28,31)(H2,25,32,33)(H,27,29,30)/t20-/m0/s1
InChIKeyLBOMHEXDQUUXCW-FQEVSTJZSA-N
XLogP3.02
TPSA161.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate (CID 44572406) is benzyl N-[(2S)-1-[[4-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate is COc1ccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
The InChIKey is LBOMHEXDQUUXCW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N5O6S2/c1-34-19-12-10-18(11-13-19)21-16-36-23(27-21)29-22(30)20(9-5-6-14-26-37(25,32)33)28-24(31)35-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,16,20,26H,5-6,9,14-15H2,1H3,(H,28,31)(H2,25,32,33)(H,27,29,30)/t20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate has a molecular weight of 547.66 g/mol, XLogP of 3.02, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 44572406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).