(4S)-4-[[4-[3-(dimethylamino)propyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

C32H45N5O6 — CID 45141136

IUPAC(4S)-4-[[4-[3-(dimethylamino)propyl]-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(CCCN(C)C)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H45N5O6/c1-4-5-9-21-43-32(42)37-19-17-36(18-20-37)31(41)26(14-15-29(38)39)34-30(40)28-23-24(11-10-16-35(2)3)22-27(33-28)25-12-7-6-8-13-25/h6-8,12-13,22-23,26H,4-5,9-11,14-21H2,1-3H3,(H,34,40)(H,38,39)/t26-/m0/s1
InChIKeyWNYWKOICOFIXBE-SANMLTNESA-N
MW595.74 g/mol
LogP3.68
Rot. Bonds15

About (4S)-4-[[4-[3-(dimethylamino)propyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

(4S)-4-[[4-[3-(dimethylamino)propyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45141136) has the molecular formula C32H45N5O6 and a molecular weight of 595.74 g/mol. Its IUPAC name is (4S)-4-[[4-[3-(dimethylamino)propyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[4-[3-(dimethylamino)propyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
PubChem CID45141136
Molecular FormulaC32H45N5O6
Molecular Weight595.74 g/mol
Exact Mass595.34
IUPAC Name(4S)-4-[[4-[3-(dimethylamino)propyl]-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(CCCN(C)C)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H45N5O6/c1-4-5-9-21-43-32(42)37-19-17-36(18-20-37)31(41)26(14-15-29(38)39)34-30(40)28-23-24(11-10-16-35(2)3)22-27(33-28)25-12-7-6-8-13-25/h6-8,12-13,22-23,26H,4-5,9-11,14-21H2,1-3H3,(H,34,40)(H,38,39)/t26-/m0/s1
InChIKeyWNYWKOICOFIXBE-SANMLTNESA-N
XLogP3.68
TPSA132.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(dimethylamino)propyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[[4-[3-(dimethylamino)propyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45141136) is (4S)-4-[[4-[3-(dimethylamino)propyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-[[4-[3-(dimethylamino)propyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[[4-[3-(dimethylamino)propyl]-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(CCCN(C)C)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[4-[3-(dimethylamino)propyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is WNYWKOICOFIXBE-SANMLTNESA-N. The full InChI is InChI=1S/C32H45N5O6/c1-4-5-9-21-43-32(42)37-19-17-36(18-20-37)31(41)26(14-15-29(38)39)34-30(40)28-23-24(11-10-16-35(2)3)22-27(33-28)25-12-7-6-8-13-25/h6-8,12-13,22-23,26H,4-5,9-11,14-21H2,1-3H3,(H,34,40)(H,38,39)/t26-/m0/s1.
What are the key properties of (4S)-4-[[4-[3-(dimethylamino)propyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[[4-[3-(dimethylamino)propyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 595.74 g/mol, XLogP of 3.68, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[3-(dimethylamino)propyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45141136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).