tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate

C30H45N5O6S2 — CID 70044060

IUPACtert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)c1nccs1
InChIInChI=1S/C30H45N5O6S2/c1-19(2)16-22(25(37)28-31-13-15-43-28)35-26(38)21(12-14-42-6)34-27(39)23(17-20-10-8-7-9-11-20)33-24(36)18-32-29(40)41-30(3,4)5/h7-11,13,15,19,21-23,25,37H,12,14,16-18H2,1-6H3,(H,32,40)(H,33,36)(H,34,39)(H,35,38)/t21-,22-,23-,25+/m0/s1
InChIKeySDILQKZIUHOBCY-KELBGUDLSA-N
MW635.85 g/mol
LogP3.20
Rot. Bonds16

About tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 70044060) has the molecular formula C30H45N5O6S2 and a molecular weight of 635.85 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID70044060
Molecular FormulaC30H45N5O6S2
Molecular Weight635.85 g/mol
Exact Mass635.28
IUPAC Nametert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)c1nccs1
InChIInChI=1S/C30H45N5O6S2/c1-19(2)16-22(25(37)28-31-13-15-43-28)35-26(38)21(12-14-42-6)34-27(39)23(17-20-10-8-7-9-11-20)33-24(36)18-32-29(40)41-30(3,4)5/h7-11,13,15,19,21-23,25,37H,12,14,16-18H2,1-6H3,(H,32,40)(H,33,36)(H,34,39)(H,35,38)/t21-,22-,23-,25+/m0/s1
InChIKeySDILQKZIUHOBCY-KELBGUDLSA-N
XLogP3.20
TPSA158.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.85
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[(1S,2R)-1-hydroxy-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 22843409
methyl (2R)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate;dihydrate
CID 139054813
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142
tert-butyl N-[(2S)-1-hydroxy-3-phenyl-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
CID 14523258
tert-butyl N-[(1S,2R)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
CID 22843594
methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 13055284
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167423955
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14696165
(2S)-2-[[(2S)-2-(dibutoxyphosphorylamino)-3-phenylpropanoyl]amino]-N-[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide
CID 70041771
tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 102250190
methyl (2S)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142265

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate (CID 70044060) is tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate is CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)c1nccs1.
What is the InChIKey of tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is SDILQKZIUHOBCY-KELBGUDLSA-N. The full InChI is InChI=1S/C30H45N5O6S2/c1-19(2)16-22(25(37)28-31-13-15-43-28)35-26(38)21(12-14-42-6)34-27(39)23(17-20-10-8-7-9-11-20)33-24(36)18-32-29(40)41-30(3,4)5/h7-11,13,15,19,21-23,25,37H,12,14,16-18H2,1-6H3,(H,32,40)(H,33,36)(H,34,39)(H,35,38)/t21-,22-,23-,25+/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 635.85 g/mol, XLogP of 3.20, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70044060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).