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

C31H41N5O8 — CID 45139956

IUPAC(4S)-4-[[4-(2-methoxyethylcarbamoyl)-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(C(=O)NCCOC)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H41N5O8/c1-3-4-8-18-44-31(42)36-16-14-35(15-17-36)30(41)24(11-12-27(37)38)34-29(40)26-21-23(28(39)32-13-19-43-2)20-25(33-26)22-9-6-5-7-10-22/h5-7,9-10,20-21,24H,3-4,8,11-19H2,1-2H3,(H,32,39)(H,34,40)(H,37,38)/t24-/m0/s1
InChIKeyKLSXCWFPQDFOIO-DEOSSOPVSA-N
MW611.70 g/mol
LogP2.56
Rot. Bonds15

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

(4S)-4-[[4-(2-methoxyethylcarbamoyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45139956) has the molecular formula C31H41N5O8 and a molecular weight of 611.70 g/mol. Its IUPAC name is (4S)-4-[[4-(2-methoxyethylcarbamoyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[4-(2-methoxyethylcarbamoyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
PubChem CID45139956
Molecular FormulaC31H41N5O8
Molecular Weight611.70 g/mol
Exact Mass611.30
IUPAC Name(4S)-4-[[4-(2-methoxyethylcarbamoyl)-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(C(=O)NCCOC)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H41N5O8/c1-3-4-8-18-44-31(42)36-16-14-35(15-17-36)30(41)24(11-12-27(37)38)34-29(40)26-21-23(28(39)32-13-19-43-2)20-25(33-26)22-9-6-5-7-10-22/h5-7,9-10,20-21,24H,3-4,8,11-19H2,1-2H3,(H,32,39)(H,34,40)(H,37,38)/t24-/m0/s1
InChIKeyKLSXCWFPQDFOIO-DEOSSOPVSA-N
XLogP2.56
TPSA167.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.70
LogP ≤ 52.56
H-Bond Donors ≤ 53
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-(2-methoxyethylcarbamoyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[[4-(2-methoxyethylcarbamoyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45139956) is (4S)-4-[[4-(2-methoxyethylcarbamoyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-[[4-(2-methoxyethylcarbamoyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[[4-(2-methoxyethylcarbamoyl)-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(C(=O)NCCOC)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[4-(2-methoxyethylcarbamoyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is KLSXCWFPQDFOIO-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H41N5O8/c1-3-4-8-18-44-31(42)36-16-14-35(15-17-36)30(41)24(11-12-27(37)38)34-29(40)26-21-23(28(39)32-13-19-43-2)20-25(33-26)22-9-6-5-7-10-22/h5-7,9-10,20-21,24H,3-4,8,11-19H2,1-2H3,(H,32,39)(H,34,40)(H,37,38)/t24-/m0/s1.
What are the key properties of (4S)-4-[[4-(2-methoxyethylcarbamoyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[[4-(2-methoxyethylcarbamoyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 611.70 g/mol, XLogP of 2.56, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-(2-methoxyethylcarbamoyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45139956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).