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

C36H49N7O7 — CID 45485963

IUPAC(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C36H49N7O7/c1-2-3-9-24-50-36(49)43-22-20-42(21-23-43)35(48)28(12-13-31(44)45)38-33(46)29-25-30(39-32(37-29)26-10-5-4-6-11-26)40-18-14-27(15-19-40)34(47)41-16-7-8-17-41/h4-6,10-11,25,27-28H,2-3,7-9,12-24H2,1H3,(H,38,46)(H,44,45)/t28-/m0/s1
InChIKeyCBVPISJJLVALMU-NDEPHWFRSA-N
MW691.83 g/mol
LogP3.42
Rot. Bonds13

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

(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid (PubChem CID 45485963) has the molecular formula C36H49N7O7 and a molecular weight of 691.83 g/mol. Its IUPAC name is (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid
PubChem CID45485963
Molecular FormulaC36H49N7O7
Molecular Weight691.83 g/mol
Exact Mass691.37
IUPAC Name(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C36H49N7O7/c1-2-3-9-24-50-36(49)43-22-20-42(21-23-43)35(48)28(12-13-31(44)45)38-33(46)29-25-30(39-32(37-29)26-10-5-4-6-11-26)40-18-14-27(15-19-40)34(47)41-16-7-8-17-41/h4-6,10-11,25,27-28H,2-3,7-9,12-24H2,1H3,(H,38,46)(H,44,45)/t28-/m0/s1
InChIKeyCBVPISJJLVALMU-NDEPHWFRSA-N
XLogP3.42
TPSA165.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.83
LogP ≤ 53.42
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-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid (CID 45485963) is (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-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-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid is CCCCCOC(=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-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid?
The InChIKey is CBVPISJJLVALMU-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H49N7O7/c1-2-3-9-24-50-36(49)43-22-20-42(21-23-43)35(48)28(12-13-31(44)45)38-33(46)29-25-30(39-32(37-29)26-10-5-4-6-11-26)40-18-14-27(15-19-40)34(47)41-16-7-8-17-41/h4-6,10-11,25,27-28H,2-3,7-9,12-24H2,1H3,(H,38,46)(H,44,45)/t28-/m0/s1.
What are the key properties of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid?
(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 691.83 g/mol, XLogP of 3.42, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 45485963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).