(4S)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

C35H48N6O7 — CID 46232894

IUPAC(4S)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C35H48N6O7/c1-4-5-9-22-48-35(47)41-20-18-40(19-21-41)34(46)28(12-13-31(42)43)37-32(44)30-24-27(23-29(36-30)25-10-7-6-8-11-25)39-16-14-26(15-17-39)33(45)38(2)3/h6-8,10-11,23-24,26,28H,4-5,9,12-22H2,1-3H3,(H,37,44)(H,42,43)/t28-/m0/s1
InChIKeyFNOMUYCQBSSGRQ-NDEPHWFRSA-N
MW664.80 g/mol
LogP3.49
Rot. Bonds13

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

(4S)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 46232894) has the molecular formula C35H48N6O7 and a molecular weight of 664.80 g/mol. Its IUPAC name is (4S)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
PubChem CID46232894
Molecular FormulaC35H48N6O7
Molecular Weight664.80 g/mol
Exact Mass664.36
IUPAC Name(4S)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C35H48N6O7/c1-4-5-9-22-48-35(47)41-20-18-40(19-21-41)34(46)28(12-13-31(42)43)37-32(44)30-24-27(23-29(36-30)25-10-7-6-8-11-25)39-16-14-26(15-17-39)33(45)38(2)3/h6-8,10-11,23-24,26,28H,4-5,9,12-22H2,1-3H3,(H,37,44)(H,42,43)/t28-/m0/s1
InChIKeyFNOMUYCQBSSGRQ-NDEPHWFRSA-N
XLogP3.49
TPSA152.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.80
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 46232894) is (4S)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(C)C)CC3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is FNOMUYCQBSSGRQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H48N6O7/c1-4-5-9-22-48-35(47)41-20-18-40(19-21-41)34(46)28(12-13-31(42)43)37-32(44)30-24-27(23-29(36-30)25-10-7-6-8-11-25)39-16-14-26(15-17-39)33(45)38(2)3/h6-8,10-11,23-24,26,28H,4-5,9,12-22H2,1-3H3,(H,37,44)(H,42,43)/t28-/m0/s1.
What are the key properties of (4S)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 664.80 g/mol, XLogP of 3.49, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 46232894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).