phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate

C35H48N4O8 — CID 57111155

IUPACphenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate
SMILESCOC(=O)[C@H](CC1(NC(=O)Cc2ccccc2)CCN(C(=O)Oc2ccccc2)CC1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H48N4O8/c1-24(2)21-27(37-32(43)47-34(3,4)5)30(41)36-28(31(42)45-6)23-35(38-29(40)22-25-13-9-7-10-14-25)17-19-39(20-18-35)33(44)46-26-15-11-8-12-16-26/h7-16,24,27-28H,17-23H2,1-6H3,(H,36,41)(H,37,43)(H,38,40)/t27-,28-/m0/s1
InChIKeyVNMSTCHUIBDBMD-NSOVKSMOSA-N
MW652.79 g/mol
LogP4.37
Rot. Bonds12

About phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate

phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate (PubChem CID 57111155) has the molecular formula C35H48N4O8 and a molecular weight of 652.79 g/mol. Its IUPAC name is phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate
PubChem CID57111155
Molecular FormulaC35H48N4O8
Molecular Weight652.79 g/mol
Exact Mass652.35
IUPAC Namephenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate
SMILESCOC(=O)[C@H](CC1(NC(=O)Cc2ccccc2)CCN(C(=O)Oc2ccccc2)CC1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H48N4O8/c1-24(2)21-27(37-32(43)47-34(3,4)5)30(41)36-28(31(42)45-6)23-35(38-29(40)22-25-13-9-7-10-14-25)17-19-39(20-18-35)33(44)46-26-15-11-8-12-16-26/h7-16,24,27-28H,17-23H2,1-6H3,(H,36,41)(H,37,43)(H,38,40)/t27-,28-/m0/s1
InChIKeyVNMSTCHUIBDBMD-NSOVKSMOSA-N
XLogP4.37
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.79
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
(4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73354646
methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315859
methyl (2S)-2-[[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoate
CID 138478582
methyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]pentanoate
CID 177426606
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
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-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
CID 124712585
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate (CID 57111155) is phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate is COC(=O)[C@H](CC1(NC(=O)Cc2ccccc2)CCN(C(=O)Oc2ccccc2)CC1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate?
The InChIKey is VNMSTCHUIBDBMD-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H48N4O8/c1-24(2)21-27(37-32(43)47-34(3,4)5)30(41)36-28(31(42)45-6)23-35(38-29(40)22-25-13-9-7-10-14-25)17-19-39(20-18-35)33(44)46-26-15-11-8-12-16-26/h7-16,24,27-28H,17-23H2,1-6H3,(H,36,41)(H,37,43)(H,38,40)/t27-,28-/m0/s1.
What are the key properties of phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate?
phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate has a molecular weight of 652.79 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 57111155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).