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

C26H33N5O5S2 — CID 44572466

IUPACbenzyl N-[(2S)-1-oxo-1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESCC(C)c1ccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C26H33N5O5S2/c1-18(2)20-11-13-21(14-12-20)23-17-37-25(29-23)31-24(32)22(10-6-7-15-28-38(27,34)35)30-26(33)36-16-19-8-4-3-5-9-19/h3-5,8-9,11-14,17-18,22,28H,6-7,10,15-16H2,1-2H3,(H,30,33)(H2,27,34,35)(H,29,31,32)/t22-/m0/s1
InChIKeyIVFPOHHSUTWRCH-QFIPXVFZSA-N
MW559.71 g/mol
LogP4.13
Rot. Bonds13

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

benzyl N-[(2S)-1-oxo-1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-6-(sulfamoylamino)hexan-2-yl]carbamate (PubChem CID 44572466) has the molecular formula C26H33N5O5S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-6-(sulfamoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
PubChem CID44572466
Molecular FormulaC26H33N5O5S2
Molecular Weight559.71 g/mol
Exact Mass559.19
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESCC(C)c1ccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C26H33N5O5S2/c1-18(2)20-11-13-21(14-12-20)23-17-37-25(29-23)31-24(32)22(10-6-7-15-28-38(27,34)35)30-26(33)36-16-19-8-4-3-5-9-19/h3-5,8-9,11-14,17-18,22,28H,6-7,10,15-16H2,1-2H3,(H,30,33)(H2,27,34,35)(H,29,31,32)/t22-/m0/s1
InChIKeyIVFPOHHSUTWRCH-QFIPXVFZSA-N
XLogP4.13
TPSA152.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-6-(sulfamoylamino)hexan-2-yl]carbamate (CID 44572466) is benzyl N-[(2S)-1-oxo-1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-6-(sulfamoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-6-(sulfamoylamino)hexan-2-yl]carbamate is CC(C)c1ccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The InChIKey is IVFPOHHSUTWRCH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N5O5S2/c1-18(2)20-11-13-21(14-12-20)23-17-37-25(29-23)31-24(32)22(10-6-7-15-28-38(27,34)35)30-26(33)36-16-19-8-4-3-5-9-19/h3-5,8-9,11-14,17-18,22,28H,6-7,10,15-16H2,1-2H3,(H,30,33)(H2,27,34,35)(H,29,31,32)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-6-(sulfamoylamino)hexan-2-yl]carbamate has a molecular weight of 559.71 g/mol, XLogP of 4.13, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-6-(sulfamoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 44572466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).