tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C35H53N3O6 — CID 70046108

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCC(C1CCCCC1)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)c1ccco1
InChIInChI=1S/C35H53N3O6/c1-7-26(25-17-12-9-13-18-25)30(31(39)29-19-14-20-43-29)38-33(41)27(21-23(2)3)36-32(40)28(22-24-15-10-8-11-16-24)37-34(42)44-35(4,5)6/h8,10-11,14-16,19-20,23,25-28,30-31,39H,7,9,12-13,17-18,21-22H2,1-6H3,(H,36,40)(H,37,42)(H,38,41)/t26?,27-,28-,30+,31+/m0/s1
InChIKeyGJWYPSHQJDSNTC-WLDKXOMDSA-N
MW611.82 g/mol
LogP6.07
Rot. Bonds14

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70046108) has the molecular formula C35H53N3O6 and a molecular weight of 611.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID70046108
Molecular FormulaC35H53N3O6
Molecular Weight611.82 g/mol
Exact Mass611.39
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCC(C1CCCCC1)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)c1ccco1
InChIInChI=1S/C35H53N3O6/c1-7-26(25-17-12-9-13-18-25)30(31(39)29-19-14-20-43-29)38-33(41)27(21-23(2)3)36-32(40)28(22-24-15-10-8-11-16-24)37-34(42)44-35(4,5)6/h8,10-11,14-16,19-20,23,25-28,30-31,39H,7,9,12-13,17-18,21-22H2,1-6H3,(H,36,40)(H,37,42)(H,38,41)/t26?,27-,28-,30+,31+/m0/s1
InChIKeyGJWYPSHQJDSNTC-WLDKXOMDSA-N
XLogP6.07
TPSA129.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(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
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-2-benzyl-6-cyclohexyl-4-hydroxyhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70047603
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
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-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123396131
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
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70046108) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCC(C1CCCCC1)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)c1ccco1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is GJWYPSHQJDSNTC-WLDKXOMDSA-N. The full InChI is InChI=1S/C35H53N3O6/c1-7-26(25-17-12-9-13-18-25)30(31(39)29-19-14-20-43-29)38-33(41)27(21-23(2)3)36-32(40)28(22-24-15-10-8-11-16-24)37-34(42)44-35(4,5)6/h8,10-11,14-16,19-20,23,25-28,30-31,39H,7,9,12-13,17-18,21-22H2,1-6H3,(H,36,40)(H,37,42)(H,38,41)/t26?,27-,28-,30+,31+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 611.82 g/mol, XLogP of 6.07, 14 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-[[(1S,2R)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70046108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).