(4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C25H30N6O8 — CID 67461103

IUPAC(4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCC(=O)O)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C25H30N6O8/c1-2-39-25(38)31-12-10-30(11-13-31)24(37)17(8-9-20(32)33)28-23(36)18-14-19(26-15-21(34)35)29-22(27-18)16-6-4-3-5-7-16/h3-7,14,17H,2,8-13,15H2,1H3,(H,28,36)(H,32,33)(H,34,35)(H,26,27,29)/t17-/m0/s1
InChIKeyCWVRFZALOGXWPG-KRWDZBQOSA-N
MW542.55 g/mol
LogP0.90
Rot. Bonds11

About (4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

(4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 67461103) has the molecular formula C25H30N6O8 and a molecular weight of 542.55 g/mol. Its IUPAC name is (4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID67461103
Molecular FormulaC25H30N6O8
Molecular Weight542.55 g/mol
Exact Mass542.21
IUPAC Name(4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCC(=O)O)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C25H30N6O8/c1-2-39-25(38)31-12-10-30(11-13-31)24(37)17(8-9-20(32)33)28-23(36)18-14-19(26-15-21(34)35)29-22(27-18)16-6-4-3-5-7-16/h3-7,14,17H,2,8-13,15H2,1H3,(H,28,36)(H,32,33)(H,34,35)(H,26,27,29)/t17-/m0/s1
InChIKeyCWVRFZALOGXWPG-KRWDZBQOSA-N
XLogP0.90
TPSA191.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67463433
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[[(2S)-2-hydroxypropyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459274
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67463134
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67463129
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(ethylsulfonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 69258673
4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462201
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 12002004
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 12001925
(4S)-4-[(6-tert-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67460935
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67461119
(4S)-4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462444
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 67461103) is (4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCC(=O)O)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is CWVRFZALOGXWPG-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N6O8/c1-2-39-25(38)31-12-10-30(11-13-31)24(37)17(8-9-20(32)33)28-23(36)18-14-19(26-15-21(34)35)29-22(27-18)16-6-4-3-5-7-16/h3-7,14,17H,2,8-13,15H2,1H3,(H,28,36)(H,32,33)(H,34,35)(H,26,27,29)/t17-/m0/s1.
What are the key properties of (4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
(4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 542.55 g/mol, XLogP of 0.90, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 67461103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).