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

C31H43N5O7 — CID 45141579

IUPAC(4S)-4-[[4-[2-methoxyethyl(methyl)amino]-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(N(C)CCOC)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H43N5O7/c1-4-5-9-19-43-31(41)36-16-14-35(15-17-36)30(40)25(12-13-28(37)38)33-29(39)27-22-24(34(2)18-20-42-3)21-26(32-27)23-10-7-6-8-11-23/h6-8,10-11,21-22,25H,4-5,9,12-20H2,1-3H3,(H,33,39)(H,37,38)/t25-/m0/s1
InChIKeyKKSJAEIYZFSFAS-VWLOTQADSA-N
MW597.71 g/mol
LogP3.27
Rot. Bonds15

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

(4S)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45141579) has the molecular formula C31H43N5O7 and a molecular weight of 597.71 g/mol. Its IUPAC name is (4S)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
PubChem CID45141579
Molecular FormulaC31H43N5O7
Molecular Weight597.71 g/mol
Exact Mass597.32
IUPAC Name(4S)-4-[[4-[2-methoxyethyl(methyl)amino]-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(N(C)CCOC)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H43N5O7/c1-4-5-9-19-43-31(41)36-16-14-35(15-17-36)30(40)25(12-13-28(37)38)33-29(39)27-22-24(34(2)18-20-42-3)21-26(32-27)23-10-7-6-8-11-23/h6-8,10-11,21-22,25H,4-5,9,12-20H2,1-3H3,(H,33,39)(H,37,38)/t25-/m0/s1
InChIKeyKKSJAEIYZFSFAS-VWLOTQADSA-N
XLogP3.27
TPSA141.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 53.27
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-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45141579) is (4S)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[[4-[2-methoxyethyl(methyl)amino]-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(N(C)CCOC)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is KKSJAEIYZFSFAS-VWLOTQADSA-N. The full InChI is InChI=1S/C31H43N5O7/c1-4-5-9-19-43-31(41)36-16-14-35(15-17-36)30(40)25(12-13-28(37)38)33-29(39)27-22-24(34(2)18-20-42-3)21-26(32-27)23-10-7-6-8-11-23/h6-8,10-11,21-22,25H,4-5,9,12-20H2,1-3H3,(H,33,39)(H,37,38)/t25-/m0/s1.
What are the key properties of (4S)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 597.71 g/mol, XLogP of 3.27, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45141579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).