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

C26H33N5O7 — CID 12002012

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCO)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H33N5O7/c1-2-38-26(37)31-14-12-30(13-15-31)25(36)20(10-11-22(33)34)29-24(35)21-17-19(9-6-16-32)27-23(28-21)18-7-4-3-5-8-18/h3-5,7-8,17,20,32H,2,6,9-16H2,1H3,(H,29,35)(H,33,34)/t20-/m0/s1
InChIKeyNJGULGLROWXZLI-FQEVSTJZSA-N
MW527.58 g/mol
LogP1.33
Rot. Bonds11

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

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 12002012) has the molecular formula C26H33N5O7 and a molecular weight of 527.58 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID12002012
Molecular FormulaC26H33N5O7
Molecular Weight527.58 g/mol
Exact Mass527.24
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCO)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H33N5O7/c1-2-38-26(37)31-14-12-30(13-15-31)25(36)20(10-11-22(33)34)29-24(35)21-17-19(9-6-16-32)27-23(28-21)18-7-4-3-5-8-18/h3-5,7-8,17,20,32H,2,6,9-16H2,1H3,(H,29,35)(H,33,34)/t20-/m0/s1
InChIKeyNJGULGLROWXZLI-FQEVSTJZSA-N
XLogP1.33
TPSA162.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 12002012) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCO)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is NJGULGLROWXZLI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33N5O7/c1-2-38-26(37)31-14-12-30(13-15-31)25(36)20(10-11-22(33)34)29-24(35)21-17-19(9-6-16-32)27-23(28-21)18-7-4-3-5-8-18/h3-5,7-8,17,20,32H,2,6,9-16H2,1H3,(H,29,35)(H,33,34)/t20-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 527.58 g/mol, XLogP of 1.33, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 12002012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).