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

C28H35N5O7 — CID 118710245

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(methoxymethyl)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]3COC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H35N5O7/c1-3-40-28(38)33-13-11-32(12-14-33)27(37)21(9-10-24(34)35)31-26(36)23-16-22(20-15-19(20)17-39-2)29-25(30-23)18-7-5-4-6-8-18/h4-8,16,19-21H,3,9-15,17H2,1-2H3,(H,31,36)(H,34,35)/t19-,20+,21+/m1/s1
InChIKeyOUIWTRAQIYSDCC-HKBOAZHASA-N
MW553.62 g/mol
LogP2.16
Rot. Bonds11

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

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 118710245) has the molecular formula C28H35N5O7 and a molecular weight of 553.62 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID118710245
Molecular FormulaC28H35N5O7
Molecular Weight553.62 g/mol
Exact Mass553.25
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(methoxymethyl)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]3COC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H35N5O7/c1-3-40-28(38)33-13-11-32(12-14-33)27(37)21(9-10-24(34)35)31-26(36)23-16-22(20-15-19(20)17-39-2)29-25(30-23)18-7-5-4-6-8-18/h4-8,16,19-21H,3,9-15,17H2,1-2H3,(H,31,36)(H,34,35)/t19-,20+,21+/m1/s1
InChIKeyOUIWTRAQIYSDCC-HKBOAZHASA-N
XLogP2.16
TPSA151.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 52.16
H-Bond Donors ≤ 52
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-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 118710245) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(methoxymethyl)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-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(methoxymethyl)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]3COC)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is OUIWTRAQIYSDCC-HKBOAZHASA-N. The full InChI is InChI=1S/C28H35N5O7/c1-3-40-28(38)33-13-11-32(12-14-33)27(37)21(9-10-24(34)35)31-26(36)23-16-22(20-15-19(20)17-39-2)29-25(30-23)18-7-5-4-6-8-18/h4-8,16,19-21H,3,9-15,17H2,1-2H3,(H,31,36)(H,34,35)/t19-,20+,21+/m1/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 553.62 g/mol, XLogP of 2.16, 11 rotatable bonds, 2 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-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118710245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).