tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C31H46N4O7 — CID 10008516

IUPACtert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESC[C@@H]1C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c2ccccc2)OC1=O
InChIInChI=1S/C31H46N4O7/c1-19-17-24(41-29(19)39)23(18-20-11-7-5-8-12-20)33-28(38)26(21-13-9-6-10-14-21)35-27(37)22(15-16-25(32)36)34-30(40)42-31(2,3)4/h6,9-10,13-14,19-20,22-24,26H,5,7-8,11-12,15-18H2,1-4H3,(H2,32,36)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,23+,24+,26+/m1/s1
InChIKeyVPUDSNYNWYFFOL-OEAPKWIVSA-N
MW586.73 g/mol
LogP3.41
Rot. Bonds12

About tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 10008516) has the molecular formula C31H46N4O7 and a molecular weight of 586.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID10008516
Molecular FormulaC31H46N4O7
Molecular Weight586.73 g/mol
Exact Mass586.34
IUPAC Nametert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESC[C@@H]1C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c2ccccc2)OC1=O
InChIInChI=1S/C31H46N4O7/c1-19-17-24(41-29(19)39)23(18-20-11-7-5-8-12-20)33-28(38)26(21-13-9-6-10-14-21)35-27(37)22(15-16-25(32)36)34-30(40)42-31(2,3)4/h6,9-10,13-14,19-20,22-24,26H,5,7-8,11-12,15-18H2,1-4H3,(H2,32,36)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,23+,24+,26+/m1/s1
InChIKeyVPUDSNYNWYFFOL-OEAPKWIVSA-N
XLogP3.41
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate
CID 10258935
benzyl N-[(4S)-4-acetamido-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamate
CID 10008941
tert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
CID 67718457
tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
CID 54107649
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate
CID 15708326
tert-butyl N-[5-amino-1-[cyclopropyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062108
tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
CID 158711010
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063249
benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 10557144
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]-4-methylpentanoate
CID 15940120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 10008516) is tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate is C[C@@H]1C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c2ccccc2)OC1=O.
What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is VPUDSNYNWYFFOL-OEAPKWIVSA-N. The full InChI is InChI=1S/C31H46N4O7/c1-19-17-24(41-29(19)39)23(18-20-11-7-5-8-12-20)33-28(38)26(21-13-9-6-10-14-21)35-27(37)22(15-16-25(32)36)34-30(40)42-31(2,3)4/h6,9-10,13-14,19-20,22-24,26H,5,7-8,11-12,15-18H2,1-4H3,(H2,32,36)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,23+,24+,26+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 586.73 g/mol, XLogP of 3.41, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 10008516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).