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

C30H48N4O7 — CID 91158845

IUPAC(3S)-4-[1-adamantyl-[(1S)-1-carboxyethyl]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](C)C(=O)O)C12CC3CC(CC(C3)C1)C2)C(=O)CCCC1CCNCC1
InChIInChI=1S/C30H48N4O7/c1-3-33(26(36)6-4-5-20-7-9-31-10-8-20)18-25(35)32-24(14-27(37)38)28(39)34(19(2)29(40)41)30-15-21-11-22(16-30)13-23(12-21)17-30/h19-24,31H,3-18H2,1-2H3,(H,32,35)(H,37,38)(H,40,41)/t19-,21?,22?,23?,24-,30?/m0/s1
InChIKeyZHLKOOJYKOHUTK-VPPVNHOGSA-N
MW576.74 g/mol
LogP2.23
Rot. Bonds14

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

(3S)-4-[1-adamantyl-[(1S)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 91158845) has the molecular formula C30H48N4O7 and a molecular weight of 576.74 g/mol. Its IUPAC name is (3S)-4-[1-adamantyl-[(1S)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[1-adamantyl-[(1S)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID91158845
Molecular FormulaC30H48N4O7
Molecular Weight576.74 g/mol
Exact Mass576.35
IUPAC Name(3S)-4-[1-adamantyl-[(1S)-1-carboxyethyl]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](C)C(=O)O)C12CC3CC(CC(C3)C1)C2)C(=O)CCCC1CCNCC1
InChIInChI=1S/C30H48N4O7/c1-3-33(26(36)6-4-5-20-7-9-31-10-8-20)18-25(35)32-24(14-27(37)38)28(39)34(19(2)29(40)41)30-15-21-11-22(16-30)13-23(12-21)17-30/h19-24,31H,3-18H2,1-2H3,(H,32,35)(H,37,38)(H,40,41)/t19-,21?,22?,23?,24-,30?/m0/s1
InChIKeyZHLKOOJYKOHUTK-VPPVNHOGSA-N
XLogP2.23
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[1-adamantyl-[(1S)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[1-adamantyl-[(1S)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (CID 91158845) is (3S)-4-[1-adamantyl-[(1S)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[1-adamantyl-[(1S)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[1-adamantyl-[(1S)-1-carboxyethyl]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](C)C(=O)O)C12CC3CC(CC(C3)C1)C2)C(=O)CCCC1CCNCC1.
What is the InChIKey of (3S)-4-[1-adamantyl-[(1S)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is ZHLKOOJYKOHUTK-VPPVNHOGSA-N. The full InChI is InChI=1S/C30H48N4O7/c1-3-33(26(36)6-4-5-20-7-9-31-10-8-20)18-25(35)32-24(14-27(37)38)28(39)34(19(2)29(40)41)30-15-21-11-22(16-30)13-23(12-21)17-30/h19-24,31H,3-18H2,1-2H3,(H,32,35)(H,37,38)(H,40,41)/t19-,21?,22?,23?,24-,30?/m0/s1.
What are the key properties of (3S)-4-[1-adamantyl-[(1S)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
(3S)-4-[1-adamantyl-[(1S)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 576.74 g/mol, XLogP of 2.23, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[1-adamantyl-[(1S)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91158845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).