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

C27H33N5O7 — CID 118710244

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@H]3C[C@@H]3CO)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H33N5O7/c1-2-39-27(38)32-12-10-31(11-13-32)26(37)20(8-9-23(34)35)30-25(36)22-15-21(19-14-18(19)16-33)28-24(29-22)17-6-4-3-5-7-17/h3-7,15,18-20,33H,2,8-14,16H2,1H3,(H,30,36)(H,34,35)/t18-,19+,20+/m1/s1
InChIKeyCLFQIBKGKKHQHZ-AABGKKOBSA-N
MW539.59 g/mol
LogP1.50
Rot. Bonds10

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

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 118710244) has the molecular formula C27H33N5O7 and a molecular weight of 539.59 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID118710244
Molecular FormulaC27H33N5O7
Molecular Weight539.59 g/mol
Exact Mass539.24
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@H]3C[C@@H]3CO)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H33N5O7/c1-2-39-27(38)32-12-10-31(11-13-32)26(37)20(8-9-23(34)35)30-25(36)22-15-21(19-14-18(19)16-33)28-24(29-22)17-6-4-3-5-7-17/h3-7,15,18-20,33H,2,8-14,16H2,1H3,(H,30,36)(H,34,35)/t18-,19+,20+/m1/s1
InChIKeyCLFQIBKGKKHQHZ-AABGKKOBSA-N
XLogP1.50
TPSA162.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 51.50
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-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 118710244) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@H]3C[C@@H]3CO)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is CLFQIBKGKKHQHZ-AABGKKOBSA-N. The full InChI is InChI=1S/C27H33N5O7/c1-2-39-27(38)32-12-10-31(11-13-32)26(37)20(8-9-23(34)35)30-25(36)22-15-21(19-14-18(19)16-33)28-24(29-22)17-6-4-3-5-7-17/h3-7,15,18-20,33H,2,8-14,16H2,1H3,(H,30,36)(H,34,35)/t18-,19+,20+/m1/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 539.59 g/mol, XLogP of 1.50, 10 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-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118710244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).