(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

C26H38N4O7 — CID 10675509

IUPAC(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C26H38N4O7/c1-2-30(23(32)10-6-9-18-11-13-27-14-12-18)17-22(31)28-20(16-24(33)34)25(35)29-21(26(36)37)15-19-7-4-3-5-8-19/h3-5,7-8,18,20-21,27H,2,6,9-17H2,1H3,(H,28,31)(H,29,35)(H,33,34)(H,36,37)/t20-,21-/m0/s1
InChIKeyBEIVRYVGCFXIIG-SFTDATJTSA-N
MW518.61 g/mol
LogP0.78
Rot. Bonds15

About (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 10675509) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID10675509
Molecular FormulaC26H38N4O7
Molecular Weight518.61 g/mol
Exact Mass518.27
IUPAC Name(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C26H38N4O7/c1-2-30(23(32)10-6-9-18-11-13-27-14-12-18)17-22(31)28-20(16-24(33)34)25(35)29-21(26(36)37)15-19-7-4-3-5-8-19/h3-5,7-8,18,20-21,27H,2,6,9-17H2,1H3,(H,28,31)(H,29,35)(H,33,34)(H,36,37)/t20-,21-/m0/s1
InChIKeyBEIVRYVGCFXIIG-SFTDATJTSA-N
XLogP0.78
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (CID 10675509) is (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)CCCC1CCNCC1.
What is the InChIKey of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is BEIVRYVGCFXIIG-SFTDATJTSA-N. The full InChI is InChI=1S/C26H38N4O7/c1-2-30(23(32)10-6-9-18-11-13-27-14-12-18)17-22(31)28-20(16-24(33)34)25(35)29-21(26(36)37)15-19-7-4-3-5-8-19/h3-5,7-8,18,20-21,27H,2,6,9-17H2,1H3,(H,28,31)(H,29,35)(H,33,34)(H,36,37)/t20-,21-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 518.61 g/mol, XLogP of 0.78, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10675509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).