(4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

C28H30N4O8 — CID 90114169

IUPAC(4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccoc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H30N4O8/c1-2-39-28(37)40-32-13-11-31(12-14-32)27(36)22(8-9-25(33)34)30-26(35)24-17-21(20-10-15-38-18-20)16-23(29-24)19-6-4-3-5-7-19/h3-7,10,15-18,22H,2,8-9,11-14H2,1H3,(H,30,35)(H,33,34)/t22-/m0/s1
InChIKeyNSRPYZVPLAEWMY-QFIPXVFZSA-N
MW550.57 g/mol
LogP3.20
Rot. Bonds10

About (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 90114169) has the molecular formula C28H30N4O8 and a molecular weight of 550.57 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID90114169
Molecular FormulaC28H30N4O8
Molecular Weight550.57 g/mol
Exact Mass550.21
IUPAC Name(4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccoc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H30N4O8/c1-2-39-28(37)40-32-13-11-31(12-14-32)27(36)22(8-9-25(33)34)30-26(35)24-17-21(20-10-15-38-18-20)16-23(29-24)19-6-4-3-5-7-19/h3-7,10,15-18,22H,2,8-9,11-14H2,1H3,(H,30,35)(H,33,34)/t22-/m0/s1
InChIKeyNSRPYZVPLAEWMY-QFIPXVFZSA-N
XLogP3.20
TPSA151.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 90114169) is (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccoc3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is NSRPYZVPLAEWMY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30N4O8/c1-2-39-28(37)40-32-13-11-31(12-14-32)27(36)22(8-9-25(33)34)30-26(35)24-17-21(20-10-15-38-18-20)16-23(29-24)19-6-4-3-5-7-19/h3-7,10,15-18,22H,2,8-9,11-14H2,1H3,(H,30,35)(H,33,34)/t22-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 550.57 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 90114169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).