tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H49N3O6S — CID 90663765

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)C1CCCCC1
InChIInChI=1S/C30H49N3O6S/c1-20(2)17-24(26(34)19-40(38)23-15-11-8-12-16-23)32-27(35)21(3)31-28(36)25(18-22-13-9-7-10-14-22)33-29(37)39-30(4,5)6/h7,9-10,13-14,20-21,23-26,34H,8,11-12,15-19H2,1-6H3,(H,31,36)(H,32,35)(H,33,37)/t21-,24+,25-,26+,40?/m0/s1
InChIKeyRMAWASZXQOQXRD-QESAFJGFSA-N
MW579.80 g/mol
LogP3.60
Rot. Bonds13

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 90663765) has the molecular formula C30H49N3O6S and a molecular weight of 579.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID90663765
Molecular FormulaC30H49N3O6S
Molecular Weight579.80 g/mol
Exact Mass579.33
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)C1CCCCC1
InChIInChI=1S/C30H49N3O6S/c1-20(2)17-24(26(34)19-40(38)23-15-11-8-12-16-23)32-27(35)21(3)31-28(36)25(18-22-13-9-7-10-14-22)33-29(37)39-30(4,5)6/h7,9-10,13-14,20-21,23-26,34H,8,11-12,15-19H2,1-6H3,(H,31,36)(H,32,35)(H,33,37)/t21-,24+,25-,26+,40?/m0/s1
InChIKeyRMAWASZXQOQXRD-QESAFJGFSA-N
XLogP3.60
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.80
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212887
tert-butyl N-[1-[[1-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212880
tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15601556
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 46206065
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 118707031
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 90662899
tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743989
tert-butyl N-[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743211

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 90663765) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is RMAWASZXQOQXRD-QESAFJGFSA-N. The full InChI is InChI=1S/C30H49N3O6S/c1-20(2)17-24(26(34)19-40(38)23-15-11-8-12-16-23)32-27(35)21(3)31-28(36)25(18-22-13-9-7-10-14-22)33-29(37)39-30(4,5)6/h7,9-10,13-14,20-21,23-26,34H,8,11-12,15-19H2,1-6H3,(H,31,36)(H,32,35)(H,33,37)/t21-,24+,25-,26+,40?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 579.80 g/mol, XLogP of 3.60, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexylsulfinyl-2-hydroxy-5-methylhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 90663765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).