4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid

C35H36N6O6 — CID 67460561

IUPAC4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)c2cc(NCc3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C35H36N6O6/c1-2-47-35(46)41-19-17-40(18-20-41)33(43)29(21-24-13-15-27(16-14-24)34(44)45)38-32(42)28-22-30(36-23-25-9-5-3-6-10-25)39-31(37-28)26-11-7-4-8-12-26/h3-16,22,29H,2,17-21,23H2,1H3,(H,38,42)(H,44,45)(H,36,37,39)/t29-/m0/s1
InChIKeyNKLNBTQECURYEW-LJAQVGFWSA-N
MW636.71 g/mol
LogP4.10
Rot. Bonds11

About 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid

4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid (PubChem CID 67460561) has the molecular formula C35H36N6O6 and a molecular weight of 636.71 g/mol. Its IUPAC name is 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid
PubChem CID67460561
Molecular FormulaC35H36N6O6
Molecular Weight636.71 g/mol
Exact Mass636.27
IUPAC Name4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)c2cc(NCc3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C35H36N6O6/c1-2-47-35(46)41-19-17-40(18-20-41)33(43)29(21-24-13-15-27(16-14-24)34(44)45)38-32(42)28-22-30(36-23-25-9-5-3-6-10-25)39-31(37-28)26-11-7-4-8-12-26/h3-16,22,29H,2,17-21,23H2,1H3,(H,38,42)(H,44,45)(H,36,37,39)/t29-/m0/s1
InChIKeyNKLNBTQECURYEW-LJAQVGFWSA-N
XLogP4.10
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.71
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid (CID 67460561) is 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid is CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)c2cc(NCc3ccccc3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid?
The InChIKey is NKLNBTQECURYEW-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H36N6O6/c1-2-47-35(46)41-19-17-40(18-20-41)33(43)29(21-24-13-15-27(16-14-24)34(44)45)38-32(42)28-22-30(36-23-25-9-5-3-6-10-25)39-31(37-28)26-11-7-4-8-12-26/h3-16,22,29H,2,17-21,23H2,1H3,(H,38,42)(H,44,45)(H,36,37,39)/t29-/m0/s1.
What are the key properties of 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid?
4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid has a molecular weight of 636.71 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 67460561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).