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

C29H39N5O7 — CID 45140928

IUPAC(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCOC)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H39N5O7/c1-3-4-17-41-29(39)34-15-13-33(14-16-34)28(38)23(10-11-26(35)36)32-27(37)25-20-22(30-12-18-40-2)19-24(31-25)21-8-6-5-7-9-21/h5-9,19-20,23H,3-4,10-18H2,1-2H3,(H,30,31)(H,32,37)(H,35,36)/t23-/m0/s1
InChIKeyWKLOXXYNSRILFT-QHCPKHFHSA-N
MW569.66 g/mol
LogP2.85
Rot. Bonds14

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

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45140928) has the molecular formula C29H39N5O7 and a molecular weight of 569.66 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID45140928
Molecular FormulaC29H39N5O7
Molecular Weight569.66 g/mol
Exact Mass569.28
IUPAC Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCOC)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H39N5O7/c1-3-4-17-41-29(39)34-15-13-33(14-16-34)28(38)23(10-11-26(35)36)32-27(37)25-20-22(30-12-18-40-2)19-24(31-25)21-8-6-5-7-9-21/h5-9,19-20,23H,3-4,10-18H2,1-2H3,(H,30,31)(H,32,37)(H,35,36)/t23-/m0/s1
InChIKeyWKLOXXYNSRILFT-QHCPKHFHSA-N
XLogP2.85
TPSA150.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 52.85
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-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 45140928) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCOC)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is WKLOXXYNSRILFT-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H39N5O7/c1-3-4-17-41-29(39)34-15-13-33(14-16-34)28(38)23(10-11-26(35)36)32-27(37)25-20-22(30-12-18-40-2)19-24(31-25)21-8-6-5-7-9-21/h5-9,19-20,23H,3-4,10-18H2,1-2H3,(H,30,31)(H,32,37)(H,35,36)/t23-/m0/s1.
What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 569.66 g/mol, XLogP of 2.85, 14 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-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45140928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).