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

C28H48N4O5S — CID 15045767

IUPACtert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H48N4O5S/c1-18(2)15-29-25(34)19(3)12-24(33)22(13-20-10-8-7-9-11-20)31-26(35)23(14-21-16-38-17-30-21)32-27(36)37-28(4,5)6/h16-20,22-24,33H,7-15H2,1-6H3,(H,29,34)(H,31,35)(H,32,36)/t19-,22+,23+,24+/m1/s1
InChIKeyHEMUKKIAYDNMII-DLTYFMDKSA-N
MW552.78 g/mol
LogP4.19
Rot. Bonds13

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

tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (PubChem CID 15045767) has the molecular formula C28H48N4O5S and a molecular weight of 552.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-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,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
PubChem CID15045767
Molecular FormulaC28H48N4O5S
Molecular Weight552.78 g/mol
Exact Mass552.33
IUPAC Nametert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H48N4O5S/c1-18(2)15-29-25(34)19(3)12-24(33)22(13-20-10-8-7-9-11-20)31-26(35)23(14-21-16-38-17-30-21)32-27(36)37-28(4,5)6/h16-20,22-24,33H,7-15H2,1-6H3,(H,29,34)(H,31,35)(H,32,36)/t19-,22+,23+,24+/m1/s1
InChIKeyHEMUKKIAYDNMII-DLTYFMDKSA-N
XLogP4.19
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.78
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamate
CID 90693645
tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate
CID 59166662
(1R,2S,3R)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 15755386
(1R,2R,3R)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 15755387
(1S,2R,3S)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 15755388
(1R,2S,3R)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 15755390
(1R,2R,3R)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 15755391
(1S,2R,3S)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 15755392
(1S,2S,3S)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 44292788
(1S,2S,3S)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 44292789
tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)propanoyl]amino]-3-oxopropyl]carbamate
CID 118724891
tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate
CID 118724892

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-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,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (CID 15045767) is tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-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,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-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,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The InChIKey is HEMUKKIAYDNMII-DLTYFMDKSA-N. The full InChI is InChI=1S/C28H48N4O5S/c1-18(2)15-29-25(34)19(3)12-24(33)22(13-20-10-8-7-9-11-20)31-26(35)23(14-21-16-38-17-30-21)32-27(36)37-28(4,5)6/h16-20,22-24,33H,7-15H2,1-6H3,(H,29,34)(H,31,35)(H,32,36)/t19-,22+,23+,24+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate has a molecular weight of 552.78 g/mol, XLogP of 4.19, 13 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,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 15045767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).