(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

C34H46N6O7 — CID 45485957

IUPAC(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)NCC)CC3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C34H46N6O7/c1-3-5-21-47-34(46)40-19-17-39(18-20-40)33(45)27(11-12-30(41)42)37-32(44)29-23-26(22-28(36-29)24-9-7-6-8-10-24)38-15-13-25(14-16-38)31(43)35-4-2/h6-10,22-23,25,27H,3-5,11-21H2,1-2H3,(H,35,43)(H,37,44)(H,41,42)/t27-/m0/s1
InChIKeyCSSIJRLCRZWQPJ-MHZLTWQESA-N
MW650.78 g/mol
LogP3.15
Rot. Bonds13

About (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45485957) has the molecular formula C34H46N6O7 and a molecular weight of 650.78 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID45485957
Molecular FormulaC34H46N6O7
Molecular Weight650.78 g/mol
Exact Mass650.34
IUPAC Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)NCC)CC3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C34H46N6O7/c1-3-5-21-47-34(46)40-19-17-39(18-20-40)33(45)27(11-12-30(41)42)37-32(44)29-23-26(22-28(36-29)24-9-7-6-8-10-24)38-15-13-25(14-16-38)31(43)35-4-2/h6-10,22-23,25,27H,3-5,11-21H2,1-2H3,(H,35,43)(H,37,44)(H,41,42)/t27-/m0/s1
InChIKeyCSSIJRLCRZWQPJ-MHZLTWQESA-N
XLogP3.15
TPSA161.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.78
LogP ≤ 53.15
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)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 45485957) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)NCC)CC3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is CSSIJRLCRZWQPJ-MHZLTWQESA-N. The full InChI is InChI=1S/C34H46N6O7/c1-3-5-21-47-34(46)40-19-17-39(18-20-40)33(45)27(11-12-30(41)42)37-32(44)29-23-26(22-28(36-29)24-9-7-6-8-10-24)38-15-13-25(14-16-38)31(43)35-4-2/h6-10,22-23,25,27H,3-5,11-21H2,1-2H3,(H,35,43)(H,37,44)(H,41,42)/t27-/m0/s1.
What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 650.78 g/mol, XLogP of 3.15, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45485957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).