(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

C28H35N5O7 — CID 24829779

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@@H](O)C3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H35N5O7/c1-2-40-28(39)32-14-12-31(13-15-32)27(38)22(8-9-25(35)36)30-26(37)24-17-20(33-11-10-21(34)18-33)16-23(29-24)19-6-4-3-5-7-19/h3-7,16-17,21-22,34H,2,8-15,18H2,1H3,(H,30,37)(H,35,36)/t21-,22+/m1/s1
InChIKeyIVFJKYRAXDEXQB-YADHBBJMSA-N
MW553.62 g/mol
LogP1.58
Rot. Bonds9

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 24829779) has the molecular formula C28H35N5O7 and a molecular weight of 553.62 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID24829779
Molecular FormulaC28H35N5O7
Molecular Weight553.62 g/mol
Exact Mass553.25
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@@H](O)C3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H35N5O7/c1-2-40-28(39)32-14-12-31(13-15-32)27(38)22(8-9-25(35)36)30-26(37)24-17-20(33-11-10-21(34)18-33)16-23(29-24)19-6-4-3-5-7-19/h3-7,16-17,21-22,34H,2,8-15,18H2,1H3,(H,30,37)(H,35,36)/t21-,22+/m1/s1
InChIKeyIVFJKYRAXDEXQB-YADHBBJMSA-N
XLogP1.58
TPSA152.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 24829779) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@@H](O)C3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is IVFJKYRAXDEXQB-YADHBBJMSA-N. The full InChI is InChI=1S/C28H35N5O7/c1-2-40-28(39)32-14-12-31(13-15-32)27(38)22(8-9-25(35)36)30-26(37)24-17-20(33-11-10-21(34)18-33)16-23(29-24)19-6-4-3-5-7-19/h3-7,16-17,21-22,34H,2,8-15,18H2,1H3,(H,30,37)(H,35,36)/t21-,22+/m1/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 553.62 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 24829779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).