(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid

C35H47N7O7 — CID 45485962

IUPAC(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C35H47N7O7/c1-2-3-23-49-35(48)42-21-19-41(20-22-42)34(47)27(11-12-30(43)44)37-32(45)28-24-29(38-31(36-28)25-9-5-4-6-10-25)39-17-13-26(14-18-39)33(46)40-15-7-8-16-40/h4-6,9-10,24,26-27H,2-3,7-8,11-23H2,1H3,(H,37,45)(H,43,44)/t27-/m0/s1
InChIKeyVYSQDFGHAWNUBC-MHZLTWQESA-N
MW677.80 g/mol
LogP3.03
Rot. Bonds12

About (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid (PubChem CID 45485962) has the molecular formula C35H47N7O7 and a molecular weight of 677.80 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid
PubChem CID45485962
Molecular FormulaC35H47N7O7
Molecular Weight677.80 g/mol
Exact Mass677.35
IUPAC Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C35H47N7O7/c1-2-3-23-49-35(48)42-21-19-41(20-22-42)34(47)27(11-12-30(43)44)37-32(45)28-24-29(38-31(36-28)25-9-5-4-6-10-25)39-17-13-26(14-18-39)33(46)40-15-7-8-16-40/h4-6,9-10,24,26-27H,2-3,7-8,11-23H2,1H3,(H,37,45)(H,43,44)/t27-/m0/s1
InChIKeyVYSQDFGHAWNUBC-MHZLTWQESA-N
XLogP3.03
TPSA165.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.80
LogP ≤ 53.03
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)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid (CID 45485962) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid?
The InChIKey is VYSQDFGHAWNUBC-MHZLTWQESA-N. The full InChI is InChI=1S/C35H47N7O7/c1-2-3-23-49-35(48)42-21-19-41(20-22-42)34(47)27(11-12-30(43)44)37-32(45)28-24-29(38-31(36-28)25-9-5-4-6-10-25)39-17-13-26(14-18-39)33(46)40-15-7-8-16-40/h4-6,9-10,24,26-27H,2-3,7-8,11-23H2,1H3,(H,37,45)(H,43,44)/t27-/m0/s1.
What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid?
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 677.80 g/mol, XLogP of 3.03, 12 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)-5-oxo-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 45485962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).