2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid

C29H27N5O4 — CID 71458768

IUPAC2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid
SMILESO=C(O)Cn1cc(-c2ccncc2)cc(NC(=O)[C@H](Cc2ccccc2)NC2(c3ccccn3)CC2)c1=O
InChIInChI=1S/C29H27N5O4/c35-26(36)19-34-18-22(21-9-14-30-15-10-21)17-24(28(34)38)32-27(37)23(16-20-6-2-1-3-7-20)33-29(11-12-29)25-8-4-5-13-31-25/h1-10,13-15,17-18,23,33H,11-12,16,19H2,(H,32,37)(H,35,36)/t23-/m0/s1
InChIKeyHMKFDOZNUOXRMB-QHCPKHFHSA-N
MW509.57 g/mol
LogP3.22
Rot. Bonds10

About 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid

2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid (PubChem CID 71458768) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid
PubChem CID71458768
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC Name2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid
SMILESO=C(O)Cn1cc(-c2ccncc2)cc(NC(=O)[C@H](Cc2ccccc2)NC2(c3ccccn3)CC2)c1=O
InChIInChI=1S/C29H27N5O4/c35-26(36)19-34-18-22(21-9-14-30-15-10-21)17-24(28(34)38)32-27(37)23(16-20-6-2-1-3-7-20)33-29(11-12-29)25-8-4-5-13-31-25/h1-10,13-15,17-18,23,33H,11-12,16,19H2,(H,32,37)(H,35,36)/t23-/m0/s1
InChIKeyHMKFDOZNUOXRMB-QHCPKHFHSA-N
XLogP3.22
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenyl-2-[(1-pyrimidin-2-ylcyclopropyl)amino]propanamide
CID 71453406
N-(2-methoxy-5-pyridin-4-yl-3-pyridinyl)-3-phenyl-2-[(1-pyrimidin-2-ylcyclopropyl)amino]propanamide
CID 67497012
[(2R)-1-oxo-3-phenyl-1-[(5-pyridin-4-yl-2-pyridinyl)amino]propan-2-yl]carbamic acid
CID 141165087
(2S)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73352401
(2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid
CID 162376820
(2S)-3-phenyl-N-(3-pyridin-4-yl-1,2-oxazol-5-yl)-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 72945162
tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70865482
2-[[(2S)-3-oxo-1-phenyl-4-(3-pyridin-4-ylphenyl)butan-2-yl]amino]acetic acid
CID 159573028
3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]propanoic acid
CID 16785065
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
(2S)-3-phenyl-N-(3-pyridin-4-yl-1,2-oxazol-5-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497464
benzyl N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]carbamate
CID 1131245

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid?
The IUPAC name of 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid (CID 71458768) is 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid is O=C(O)Cn1cc(-c2ccncc2)cc(NC(=O)[C@H](Cc2ccccc2)NC2(c3ccccn3)CC2)c1=O.
What is the InChIKey of 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid?
The InChIKey is HMKFDOZNUOXRMB-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27N5O4/c35-26(36)19-34-18-22(21-9-14-30-15-10-21)17-24(28(34)38)32-27(37)23(16-20-6-2-1-3-7-20)33-29(11-12-29)25-8-4-5-13-31-25/h1-10,13-15,17-18,23,33H,11-12,16,19H2,(H,32,37)(H,35,36)/t23-/m0/s1.
What are the key properties of 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid?
2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid has a molecular weight of 509.57 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid is sourced from PubChem (CID 71458768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).