(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate

C32H49N5O6S2 — CID 59658809

IUPAC(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
SMILESCSC[C@H](NC(=O)OCc1nc(C)cs1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(=O)NCC(C)C)C(C)C
InChIInChI=1S/C32H49N5O6S2/c1-19(2)15-33-31(41)28(20(3)4)37-29(39)21(5)13-26(38)24(14-23-11-9-8-10-12-23)35-30(40)25(18-44-7)36-32(42)43-16-27-34-22(6)17-45-27/h8-12,17,19-21,24-26,28,38H,13-16,18H2,1-7H3,(H,33,41)(H,35,40)(H,36,42)(H,37,39)/t21-,24-,25+,26+,28-/m1/s1
InChIKeyYTQPWITVDOLKMH-SGSDQELISA-N
MW663.91 g/mol
LogP3.44
Rot. Bonds18

About (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate

(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate (PubChem CID 59658809) has the molecular formula C32H49N5O6S2 and a molecular weight of 663.91 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
PubChem CID59658809
Molecular FormulaC32H49N5O6S2
Molecular Weight663.91 g/mol
Exact Mass663.31
IUPAC Name(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
SMILESCSC[C@H](NC(=O)OCc1nc(C)cs1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(=O)NCC(C)C)C(C)C
InChIInChI=1S/C32H49N5O6S2/c1-19(2)15-33-31(41)28(20(3)4)37-29(39)21(5)13-26(38)24(14-23-11-9-8-10-12-23)35-30(40)25(18-44-7)36-32(42)43-16-27-34-22(6)17-45-27/h8-12,17,19-21,24-26,28,38H,13-16,18H2,1-7H3,(H,33,41)(H,35,40)(H,36,42)(H,37,39)/t21-,24-,25+,26+,28-/m1/s1
InChIKeyYTQPWITVDOLKMH-SGSDQELISA-N
XLogP3.44
TPSA158.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.91
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxo-3-propan-2-ylsulfonylpropan-2-yl]carbamate
CID 59658810
(4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 163959553
tert-butyl N-[3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamate;(4-methyl-1,3-thiazol-2-yl)methyl N-[3-acetamido-1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 87795683
(1-methylpyrazol-3-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 59658805
methyl (2S)-2-[[2-[[4-hydroxy-2-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 21146691
benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate
CID 59658681
tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 69237592
[(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid
CID 68616654
benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate
CID 59658808
3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59783194
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
CID 59658687

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate (CID 59658809) is (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate is CSC[C@H](NC(=O)OCc1nc(C)cs1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(=O)NCC(C)C)C(C)C.
What is the InChIKey of (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The InChIKey is YTQPWITVDOLKMH-SGSDQELISA-N. The full InChI is InChI=1S/C32H49N5O6S2/c1-19(2)15-33-31(41)28(20(3)4)37-29(39)21(5)13-26(38)24(14-23-11-9-8-10-12-23)35-30(40)25(18-44-7)36-32(42)43-16-27-34-22(6)17-45-27/h8-12,17,19-21,24-26,28,38H,13-16,18H2,1-7H3,(H,33,41)(H,35,40)(H,36,42)(H,37,39)/t21-,24-,25+,26+,28-/m1/s1.
What are the key properties of (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate has a molecular weight of 663.91 g/mol, XLogP of 3.44, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59658809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).