methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate

C36H44N2O7 — CID 69416239

IUPACmethyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
SMILESCOC(=O)C=C[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](COCCCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H44N2O7/c1-36(2,3)45-35(41)38-32(26-43-23-11-16-27-12-7-5-8-13-27)34(40)37-30(19-22-33(39)42-4)24-28-17-20-31(21-18-28)44-25-29-14-9-6-10-15-29/h5-10,12-15,17-22,30,32H,11,16,23-26H2,1-4H3,(H,37,40)(H,38,41)/t30-,32-/m0/s1
InChIKeyIASNXUOIQQWBDU-CDZUIXILSA-N
MW616.76 g/mol
LogP5.56
Rot. Bonds16

About methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate

methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate (PubChem CID 69416239) has the molecular formula C36H44N2O7 and a molecular weight of 616.76 g/mol. Its IUPAC name is methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
PubChem CID69416239
Molecular FormulaC36H44N2O7
Molecular Weight616.76 g/mol
Exact Mass616.31
IUPAC Namemethyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
SMILESCOC(=O)C=C[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](COCCCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H44N2O7/c1-36(2,3)45-35(41)38-32(26-43-23-11-16-27-12-7-5-8-13-27)34(40)37-30(19-22-33(39)42-4)24-28-17-20-31(21-18-28)44-25-29-14-9-6-10-15-29/h5-10,12-15,17-22,30,32H,11,16,23-26H2,1-4H3,(H,37,40)(H,38,41)/t30-,32-/m0/s1
InChIKeyIASNXUOIQQWBDU-CDZUIXILSA-N
XLogP5.56
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate with MolForge

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Related Compounds

methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 14110855
tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate
CID 54576618
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
CID 10404455
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 11519908
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6479819
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate?
The IUPAC name of methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate (CID 69416239) is methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate.
What is the SMILES notation for methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate?
The canonical SMILES for methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate is COC(=O)C=C[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](COCCCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate?
The InChIKey is IASNXUOIQQWBDU-CDZUIXILSA-N. The full InChI is InChI=1S/C36H44N2O7/c1-36(2,3)45-35(41)38-32(26-43-23-11-16-27-12-7-5-8-13-27)34(40)37-30(19-22-33(39)42-4)24-28-17-20-31(21-18-28)44-25-29-14-9-6-10-15-29/h5-10,12-15,17-22,30,32H,11,16,23-26H2,1-4H3,(H,37,40)(H,38,41)/t30-,32-/m0/s1.
What are the key properties of methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate?
methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate has a molecular weight of 616.76 g/mol, XLogP of 5.56, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylpropoxy)propanoyl]amino]-5-(4-phenylmethoxyphenyl)pent-2-enoate is sourced from PubChem (CID 69416239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).