[2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid

C35H37N4O7P — CID 70330638

IUPAC[2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid
SMILESCC1C[C@H](NC(=O)CP(=O)(O)C(Cc2ccccc2)NC(=O)c2ccc3ccccc3c2)C(=O)N1[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C35H37N4O7P/c1-22-17-29(35(44)39(22)30(33(36)42)18-24-11-15-28(40)16-12-24)37-31(41)21-47(45,46)32(19-23-7-3-2-4-8-23)38-34(43)27-14-13-25-9-5-6-10-26(25)20-27/h2-16,20,22,29-30,32,40H,17-19,21H2,1H3,(H2,36,42)(H,37,41)(H,38,43)(H,45,46)/t22?,29-,30-,32?/m0/s1
InChIKeyFXVKZBUPKADZOV-VRZLZTRYSA-N
MW656.68 g/mol
LogP3.32
Rot. Bonds12

About [2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid

[2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid (PubChem CID 70330638) has the molecular formula C35H37N4O7P and a molecular weight of 656.68 g/mol. Its IUPAC name is [2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid.

Molecular Properties

Compound Name[2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid
PubChem CID70330638
Molecular FormulaC35H37N4O7P
Molecular Weight656.68 g/mol
Exact Mass656.24
IUPAC Name[2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid
SMILESCC1C[C@H](NC(=O)CP(=O)(O)C(Cc2ccccc2)NC(=O)c2ccc3ccccc3c2)C(=O)N1[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C35H37N4O7P/c1-22-17-29(35(44)39(22)30(33(36)42)18-24-11-15-28(40)16-12-24)37-31(41)21-47(45,46)32(19-23-7-3-2-4-8-23)38-34(43)27-14-13-25-9-5-6-10-26(25)20-27/h2-16,20,22,29-30,32,40H,17-19,21H2,1H3,(H2,36,42)(H,37,41)(H,38,43)(H,45,46)/t22?,29-,30-,32?/m0/s1
InChIKeyFXVKZBUPKADZOV-VRZLZTRYSA-N
XLogP3.32
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.68
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid?
The IUPAC name of [2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid (CID 70330638) is [2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid.
What is the SMILES notation for [2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid?
The canonical SMILES for [2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid is CC1C[C@H](NC(=O)CP(=O)(O)C(Cc2ccccc2)NC(=O)c2ccc3ccccc3c2)C(=O)N1[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of [2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid?
The InChIKey is FXVKZBUPKADZOV-VRZLZTRYSA-N. The full InChI is InChI=1S/C35H37N4O7P/c1-22-17-29(35(44)39(22)30(33(36)42)18-24-11-15-28(40)16-12-24)37-31(41)21-47(45,46)32(19-23-7-3-2-4-8-23)38-34(43)27-14-13-25-9-5-6-10-26(25)20-27/h2-16,20,22,29-30,32,40H,17-19,21H2,1H3,(H2,36,42)(H,37,41)(H,38,43)(H,45,46)/t22?,29-,30-,32?/m0/s1.
What are the key properties of [2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid?
[2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid has a molecular weight of 656.68 g/mol, XLogP of 3.32, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]-[1-(naphthalene-2-carbonylamino)-2-phenylethyl]phosphinic acid is sourced from PubChem (CID 70330638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).