(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

C35H49N7O7 — CID 45485959

IUPAC(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(CC)CC)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C35H49N7O7/c1-4-7-23-49-35(48)42-21-19-41(20-22-42)34(47)27(13-14-30(43)44)37-32(45)28-24-29(38-31(36-28)25-11-9-8-10-12-25)40-17-15-26(16-18-40)33(46)39(5-2)6-3/h8-12,24,26-27H,4-7,13-23H2,1-3H3,(H,37,45)(H,43,44)/t27-/m0/s1
InChIKeyVMLASUDVCYNFFT-MHZLTWQESA-N
MW679.82 g/mol
LogP3.27
Rot. Bonds14

About (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45485959) has the molecular formula C35H49N7O7 and a molecular weight of 679.82 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID45485959
Molecular FormulaC35H49N7O7
Molecular Weight679.82 g/mol
Exact Mass679.37
IUPAC Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(CC)CC)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C35H49N7O7/c1-4-7-23-49-35(48)42-21-19-41(20-22-42)34(47)27(13-14-30(43)44)37-32(45)28-24-29(38-31(36-28)25-11-9-8-10-12-25)40-17-15-26(16-18-40)33(46)39(5-2)6-3/h8-12,24,26-27H,4-7,13-23H2,1-3H3,(H,37,45)(H,43,44)/t27-/m0/s1
InChIKeyVMLASUDVCYNFFT-MHZLTWQESA-N
XLogP3.27
TPSA165.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.82
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 45485959) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(CC)CC)CC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is VMLASUDVCYNFFT-MHZLTWQESA-N. The full InChI is InChI=1S/C35H49N7O7/c1-4-7-23-49-35(48)42-21-19-41(20-22-42)34(47)27(13-14-30(43)44)37-32(45)28-24-29(38-31(36-28)25-11-9-8-10-12-25)40-17-15-26(16-18-40)33(46)39(5-2)6-3/h8-12,24,26-27H,4-7,13-23H2,1-3H3,(H,37,45)(H,43,44)/t27-/m0/s1.
What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 679.82 g/mol, XLogP of 3.27, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45485959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).