2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid

C30H34N4O6 — CID 69490750

IUPAC2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)COC1CC(CNc2ccccn2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C30H34N4O6/c35-28(33(20-29(36)37)16-14-23-9-3-1-4-10-23)22-39-26-17-25(18-32-27-13-7-8-15-31-27)34(19-26)30(38)40-21-24-11-5-2-6-12-24/h1-13,15,25-26H,14,16-22H2,(H,31,32)(H,36,37)
InChIKeyQOZTZVITTODGFL-UHFFFAOYSA-N
MW546.62 g/mol
LogP3.45
Rot. Bonds13

About 2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid

2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid (PubChem CID 69490750) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid
PubChem CID69490750
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC Name2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)COC1CC(CNc2ccccn2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C30H34N4O6/c35-28(33(20-29(36)37)16-14-23-9-3-1-4-10-23)22-39-26-17-25(18-32-27-13-7-8-15-31-27)34(19-26)30(38)40-21-24-11-5-2-6-12-24/h1-13,15,25-26H,14,16-22H2,(H,31,32)(H,36,37)
InChIKeyQOZTZVITTODGFL-UHFFFAOYSA-N
XLogP3.45
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid
CID 69490404
(2S)-2-[(2-methylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
CID 11498003
(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
CID 11549394
2-[(3-butyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
CID 163687002
(2S)-3-[[2-[(3R,5S)-5-[[(5-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 58916215
benzyl (2S,4S)-4-[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-2-oxoethoxy]-2-[[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 69490515
4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid
CID 140516560
3-[[2-[5-[[(6-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid
CID 173195936
(2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
CID 143398530
benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 73323760
4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid
CID 140516577
(2S)-3-[[2-[(3R,5S)-1-acetyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11570395

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid?
The IUPAC name of 2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid (CID 69490750) is 2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid?
The canonical SMILES for 2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid is O=C(O)CN(CCc1ccccc1)C(=O)COC1CC(CNc2ccccn2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid?
The InChIKey is QOZTZVITTODGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O6/c35-28(33(20-29(36)37)16-14-23-9-3-1-4-10-23)22-39-26-17-25(18-32-27-13-7-8-15-31-27)34(19-26)30(38)40-21-24-11-5-2-6-12-24/h1-13,15,25-26H,14,16-22H2,(H,31,32)(H,36,37).
What are the key properties of 2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid?
2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid has a molecular weight of 546.62 g/mol, XLogP of 3.45, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenylethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]acetic acid is sourced from PubChem (CID 69490750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).