2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid

C38H40N4O7 — CID 146421438

IUPAC2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
SMILESO=C(NC(Cc1cccc2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(C[C@@H]1CCCNC1=O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C38H40N4O7/c43-34-29(18-10-20-39-34)23-33(37(46)47)41-35(44)31(21-25-11-3-1-4-12-25)40-36(45)32(42-38(48)49-24-26-13-5-2-6-14-26)22-28-17-9-16-27-15-7-8-19-30(27)28/h1-9,11-17,19,29,31-33H,10,18,20-24H2,(H,39,43)(H,40,45)(H,41,44)(H,42,48)(H,46,47)/t29-,31?,32?,33?/m0/s1
InChIKeyPSFOFFDNHURLRQ-HLQXLZFKSA-N
MW664.76 g/mol
LogP3.89
Rot. Bonds14

About 2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid

2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid (PubChem CID 146421438) has the molecular formula C38H40N4O7 and a molecular weight of 664.76 g/mol. Its IUPAC name is 2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
PubChem CID146421438
Molecular FormulaC38H40N4O7
Molecular Weight664.76 g/mol
Exact Mass664.29
IUPAC Name2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
SMILESO=C(NC(Cc1cccc2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(C[C@@H]1CCCNC1=O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C38H40N4O7/c43-34-29(18-10-20-39-34)23-33(37(46)47)41-35(44)31(21-25-11-3-1-4-12-25)40-36(45)32(42-38(48)49-24-26-13-5-2-6-14-26)22-28-17-9-16-27-15-7-8-19-30(27)28/h1-9,11-17,19,29,31-33H,10,18,20-24H2,(H,39,43)(H,40,45)(H,41,44)(H,42,48)(H,46,47)/t29-,31?,32?,33?/m0/s1
InChIKeyPSFOFFDNHURLRQ-HLQXLZFKSA-N
XLogP3.89
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.76
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 167481035
methyl (2S)-2-[[3-(4,4-difluorocyclohexyl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 167481254
benzyl N-[3-naphthalen-1-yl-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate;2-methylpropane
CID 145401598
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 167481045
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 155736248
benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 167481673
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 72546036
benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate
CID 145401591
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-[(3S)-2-oxoazepan-3-yl]butanoate
CID 167142558
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134306185
3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide
CID 145401634
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate
CID 167455829

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid?
The IUPAC name of 2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid (CID 146421438) is 2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid?
The canonical SMILES for 2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid is O=C(NC(Cc1cccc2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(C[C@@H]1CCCNC1=O)C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid?
The InChIKey is PSFOFFDNHURLRQ-HLQXLZFKSA-N. The full InChI is InChI=1S/C38H40N4O7/c43-34-29(18-10-20-39-34)23-33(37(46)47)41-35(44)31(21-25-11-3-1-4-12-25)40-36(45)32(42-38(48)49-24-26-13-5-2-6-14-26)22-28-17-9-16-27-15-7-8-19-30(27)28/h1-9,11-17,19,29,31-33H,10,18,20-24H2,(H,39,43)(H,40,45)(H,41,44)(H,42,48)(H,46,47)/t29-,31?,32?,33?/m0/s1.
What are the key properties of 2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid?
2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid has a molecular weight of 664.76 g/mol, XLogP of 3.89, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid is sourced from PubChem (CID 146421438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).