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

C27H33N5O8S — CID 12001845

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)CSc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C27H33N5O8S/c1-3-39-23(35)17-41-21-16-20(28-24(30-21)18-8-6-5-7-9-18)25(36)29-19(10-11-22(33)34)26(37)31-12-14-32(15-13-31)27(38)40-4-2/h5-9,16,19H,3-4,10-15,17H2,1-2H3,(H,29,36)(H,33,34)/t19-/m0/s1
InChIKeyDHIUGGCZOUBINQ-IBGZPJMESA-N
MW587.66 g/mol
LogP2.06
Rot. Bonds12

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

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 12001845) has the molecular formula C27H33N5O8S and a molecular weight of 587.66 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID12001845
Molecular FormulaC27H33N5O8S
Molecular Weight587.66 g/mol
Exact Mass587.20
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)CSc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C27H33N5O8S/c1-3-39-23(35)17-41-21-16-20(28-24(30-21)18-8-6-5-7-9-18)25(36)29-19(10-11-22(33)34)26(37)31-12-14-32(15-13-31)27(38)40-4-2/h5-9,16,19H,3-4,10-15,17H2,1-2H3,(H,29,36)(H,33,34)/t19-/m0/s1
InChIKeyDHIUGGCZOUBINQ-IBGZPJMESA-N
XLogP2.06
TPSA168.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.66
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

ethyl 4-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67465043
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
(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)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67461213
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462276
(4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67461103
4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462494
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(ethylsulfonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 69258673
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459372
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462328
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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 12001845) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)CSc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is DHIUGGCZOUBINQ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33N5O8S/c1-3-39-23(35)17-41-21-16-20(28-24(30-21)18-8-6-5-7-9-18)25(36)29-19(10-11-22(33)34)26(37)31-12-14-32(15-13-31)27(38)40-4-2/h5-9,16,19H,3-4,10-15,17H2,1-2H3,(H,29,36)(H,33,34)/t19-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 587.66 g/mol, XLogP of 2.06, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 12001845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).