(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

C27H34N6O7 — CID 67459247

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](O)C3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H34N6O7/c1-2-40-27(39)32-14-12-31(13-15-32)26(38)20(8-9-23(35)36)29-25(37)21-16-22(33-11-10-19(34)17-33)30-24(28-21)18-6-4-3-5-7-18/h3-7,16,19-20,34H,2,8-15,17H2,1H3,(H,29,37)(H,35,36)/t19-,20-/m0/s1
InChIKeyMESSLZABXZJSOJ-PMACEKPBSA-N
MW554.60 g/mol
LogP0.98
Rot. Bonds9

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67459247) has the molecular formula C27H34N6O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID67459247
Molecular FormulaC27H34N6O7
Molecular Weight554.60 g/mol
Exact Mass554.25
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](O)C3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H34N6O7/c1-2-40-27(39)32-14-12-31(13-15-32)26(38)20(8-9-23(35)36)29-25(37)21-16-22(33-11-10-19(34)17-33)30-24(28-21)18-6-4-3-5-7-18/h3-7,16,19-20,34H,2,8-15,17H2,1H3,(H,29,37)(H,35,36)/t19-,20-/m0/s1
InChIKeyMESSLZABXZJSOJ-PMACEKPBSA-N
XLogP0.98
TPSA165.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Act-281959
CID 42630121
N-(cyclopropylmethyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide
CID 145998143
[(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid
CID 59534135
Selatogrel
CID 59534142
(2S)-2-[[4-[(2,4-diamino-8-hexyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12376179
(S)-4-(6-morpholino-2-phenylpyrimidine-4-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
CID 45485886
(S)-4-(6-(4-aminopiperidin-1-yl)-2-phenylpyrimidine-4-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
CID 45485898
(4S)-4-[(6-{4-[(diethylamino)methyl]piperidin-1-yl}-2-phenylpyrimidin-4-yl)formamido]-5-oxo-5-{4-[(pentyloxy)carbonyl]piperazin-1-yl}pentanoic acid
CID 45485931
(S)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)-4-(2-phenyl-6-(4-(pyrrolidin-1-ylmethyl)piperidin-1-yl)pyrimidine-4-carboxamido)pentanoic acid
CID 45485932
(S)-4-(6-(4-(2-hydroxyethoxy)piperidin-1-yl)-2-phenylpyrimidine-4-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
CID 45485943
(S)-5-oxo-4-(6-(4-((2-oxopyrrolidin-1-yl)methyl)piperidin-1-yl)-2-phenylpyrimidine-4-carboxamido)-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
CID 45485952
(S)-4-(6-(4-(ethylcarbamoyl)piperidin-1-yl)-2-phenylpyrimidine-4-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
CID 45485958

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 67459247) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](O)C3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is MESSLZABXZJSOJ-PMACEKPBSA-N. The full InChI is InChI=1S/C27H34N6O7/c1-2-40-27(39)32-14-12-31(13-15-32)26(38)20(8-9-23(35)36)29-25(37)21-16-22(33-11-10-19(34)17-33)30-24(28-21)18-6-4-3-5-7-18/h3-7,16,19-20,34H,2,8-15,17H2,1H3,(H,29,37)(H,35,36)/t19-,20-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 554.60 g/mol, XLogP of 0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67459247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).