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

C30H39N5O7 — CID 118710247

IUPAC(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@H]3C[C@H]3COC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H39N5O7/c1-3-4-16-42-30(40)35-14-12-34(13-15-35)29(39)23(10-11-26(36)37)33-28(38)25-18-24(22-17-21(22)19-41-2)31-27(32-25)20-8-6-5-7-9-20/h5-9,18,21-23H,3-4,10-17,19H2,1-2H3,(H,33,38)(H,36,37)/t21-,22-,23-/m0/s1
InChIKeyJYWHVURROUEYNL-VABKMULXSA-N
MW581.67 g/mol
LogP2.94
Rot. Bonds13

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

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 118710247) has the molecular formula C30H39N5O7 and a molecular weight of 581.67 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID118710247
Molecular FormulaC30H39N5O7
Molecular Weight581.67 g/mol
Exact Mass581.28
IUPAC Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@H]3C[C@H]3COC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H39N5O7/c1-3-4-16-42-30(40)35-14-12-34(13-15-35)29(39)23(10-11-26(36)37)33-28(38)25-18-24(22-17-21(22)19-41-2)31-27(32-25)20-8-6-5-7-9-20/h5-9,18,21-23H,3-4,10-17,19H2,1-2H3,(H,33,38)(H,36,37)/t21-,22-,23-/m0/s1
InChIKeyJYWHVURROUEYNL-VABKMULXSA-N
XLogP2.94
TPSA151.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 118710247) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=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-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is JYWHVURROUEYNL-VABKMULXSA-N. The full InChI is InChI=1S/C30H39N5O7/c1-3-4-16-42-30(40)35-14-12-34(13-15-35)29(39)23(10-11-26(36)37)33-28(38)25-18-24(22-17-21(22)19-41-2)31-27(32-25)20-8-6-5-7-9-20/h5-9,18,21-23H,3-4,10-17,19H2,1-2H3,(H,33,38)(H,36,37)/t21-,22-,23-/m0/s1.
What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 581.67 g/mol, XLogP of 2.94, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118710247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).