(2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid

C38H32N4O3 — CID 58717512

IUPAC(2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1nc(NCCc2ccc(-c3ccccc3)cc2)c2ccccc2n1
InChIInChI=1S/C38H32N4O3/c43-37(41-34(38(44)45)25-27-17-21-31(22-18-27)29-11-5-2-6-12-29)36-40-33-14-8-7-13-32(33)35(42-36)39-24-23-26-15-19-30(20-16-26)28-9-3-1-4-10-28/h1-22,34H,23-25H2,(H,41,43)(H,44,45)(H,39,40,42)/t34-/m0/s1
InChIKeyKVIUSLOSOVAZRW-UMSFTDKQSA-N
MW592.70 g/mol
LogP7.04
Rot. Bonds11

About (2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid

(2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid (PubChem CID 58717512) has the molecular formula C38H32N4O3 and a molecular weight of 592.70 g/mol. Its IUPAC name is (2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid
PubChem CID58717512
Molecular FormulaC38H32N4O3
Molecular Weight592.70 g/mol
Exact Mass592.25
IUPAC Name(2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1nc(NCCc2ccc(-c3ccccc3)cc2)c2ccccc2n1
InChIInChI=1S/C38H32N4O3/c43-37(41-34(38(44)45)25-27-17-21-31(22-18-27)29-11-5-2-6-12-29)36-40-33-14-8-7-13-32(33)35(42-36)39-24-23-26-15-19-30(20-16-26)28-9-3-1-4-10-28/h1-22,34H,23-25H2,(H,41,43)(H,44,45)(H,39,40,42)/t34-/m0/s1
InChIKeyKVIUSLOSOVAZRW-UMSFTDKQSA-N
XLogP7.04
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(S)-2-amino-3-(4-(2-amino-6-((R)-1-(naphthalen-2-yl)ethylamino)pyrimidin-4-yl)phenyl)propanoic acid
CID 23634331
6-(2-Phenyl-quinazolin-4-ylamino)-hexanoic acid
CID 2789491
Phenyl{[2-(trifluoromethyl)-4-quinazolinyl]amino}acetic acid
CID 2992248
Phenyl-[(2-phenyl-quinazoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10810808
5-Amino-2-{4-[(2,4-diamino-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanoic acid
CID 14840943
(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 134158403
(R)-2-amino-3-(biphenyl-4-yl)-1-(4-(quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52942489
2-[2-[[2-[3-(Aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid
CID 139561169
2-(2-Phenyl-quinazolin-4-ylamino)-butyric acid
CID 2789489
2-[(2-Phenylquinazolin-4-yl)amino]butanoic acid
CID 2789490
(2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid
CID 24829408
(2S)-3-phenyl-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid
CID 24874371

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid (CID 58717512) is (2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1nc(NCCc2ccc(-c3ccccc3)cc2)c2ccccc2n1.
What is the InChIKey of (2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid?
The InChIKey is KVIUSLOSOVAZRW-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H32N4O3/c43-37(41-34(38(44)45)25-27-17-21-31(22-18-27)29-11-5-2-6-12-29)36-40-33-14-8-7-13-32(33)35(42-36)39-24-23-26-15-19-30(20-16-26)28-9-3-1-4-10-28/h1-22,34H,23-25H2,(H,41,43)(H,44,45)(H,39,40,42)/t34-/m0/s1.
What are the key properties of (2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid?
(2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid has a molecular weight of 592.70 g/mol, XLogP of 7.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58717512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).