tert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate

C30H52N4O5S — CID 15045763

IUPACtert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCCCCNC(=O)C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C30H52N4O5S/c1-7-8-14-31-27(36)23(20(2)3)17-26(35)24(15-21-12-10-9-11-13-21)33-28(37)25(16-22-18-40-19-32-22)34-29(38)39-30(4,5)6/h18-21,23-26,35H,7-17H2,1-6H3,(H,31,36)(H,33,37)(H,34,38)/t23?,24-,25-,26-/m0/s1
InChIKeyGDLWKLNWFAAVCB-MSMMDESQSA-N
MW580.84 g/mol
LogP4.97
Rot. Bonds15

About tert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (PubChem CID 15045763) has the molecular formula C30H52N4O5S and a molecular weight of 580.84 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
PubChem CID15045763
Molecular FormulaC30H52N4O5S
Molecular Weight580.84 g/mol
Exact Mass580.37
IUPAC Nametert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCCCCNC(=O)C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C30H52N4O5S/c1-7-8-14-31-27(36)23(20(2)3)17-26(35)24(15-21-12-10-9-11-13-21)33-28(37)25(16-22-18-40-19-32-22)34-29(38)39-30(4,5)6/h18-21,23-26,35H,7-17H2,1-6H3,(H,31,36)(H,33,37)(H,34,38)/t23?,24-,25-,26-/m0/s1
InChIKeyGDLWKLNWFAAVCB-MSMMDESQSA-N
XLogP4.97
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.84
LogP ≤ 54.97
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 tert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (CID 15045763) is tert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is CCCCNC(=O)C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The InChIKey is GDLWKLNWFAAVCB-MSMMDESQSA-N. The full InChI is InChI=1S/C30H52N4O5S/c1-7-8-14-31-27(36)23(20(2)3)17-26(35)24(15-21-12-10-9-11-13-21)33-28(37)25(16-22-18-40-19-32-22)34-29(38)39-30(4,5)6/h18-21,23-26,35H,7-17H2,1-6H3,(H,31,36)(H,33,37)(H,34,38)/t23?,24-,25-,26-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate has a molecular weight of 580.84 g/mol, XLogP of 4.97, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 15045763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).