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

C30H48N4O7 — CID 67603960

IUPAC(3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid
SMILESCCN(CC(=O)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](CC12CC3CC(CC(C3)C1)C2)C(=O)O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C30H48N4O7/c1-2-33(25(35)5-3-4-19-6-8-32-9-7-19)18-26(36)34(28(39)23(31)13-27(37)38)24(29(40)41)17-30-14-20-10-21(15-30)12-22(11-20)16-30/h19-24,32H,2-18,31H2,1H3,(H,37,38)(H,40,41)/t20?,21?,22?,23-,24-,30?/m0/s1
InChIKeyFSXBZNYDABJCJC-KJGXHUKYSA-N
MW576.74 g/mol
LogP2.22
Rot. Bonds14

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

(3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid (PubChem CID 67603960) has the molecular formula C30H48N4O7 and a molecular weight of 576.74 g/mol. Its IUPAC name is (3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid
PubChem CID67603960
Molecular FormulaC30H48N4O7
Molecular Weight576.74 g/mol
Exact Mass576.35
IUPAC Name(3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid
SMILESCCN(CC(=O)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](CC12CC3CC(CC(C3)C1)C2)C(=O)O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C30H48N4O7/c1-2-33(25(35)5-3-4-19-6-8-32-9-7-19)18-26(36)34(28(39)23(31)13-27(37)38)24(29(40)41)17-30-14-20-10-21(15-30)12-22(11-20)16-30/h19-24,32H,2-18,31H2,1H3,(H,37,38)(H,40,41)/t20?,21?,22?,23-,24-,30?/m0/s1
InChIKeyFSXBZNYDABJCJC-KJGXHUKYSA-N
XLogP2.22
TPSA170.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 67603959
(3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid
CID 67603312
(4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid
CID 70210208
(3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid
CID 139898349
(3S)-4-[[carboxy(cyclohexyl)methyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 70211007
(3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 54132064
4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 21263312
(3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 10556355
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 20639626
4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid
CID 64894362
2-[butan-2-yl(3-piperidin-4-ylpropanoyl)amino]acetic acid
CID 62210937
N-ethyl-3-piperidin-4-yl-N-propylpropanamide
CID 62210157

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid (CID 67603960) is (3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid is CCN(CC(=O)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](CC12CC3CC(CC(C3)C1)C2)C(=O)O)C(=O)CCCC1CCNCC1.
What is the InChIKey of (3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid?
The InChIKey is FSXBZNYDABJCJC-KJGXHUKYSA-N. The full InChI is InChI=1S/C30H48N4O7/c1-2-33(25(35)5-3-4-19-6-8-32-9-7-19)18-26(36)34(28(39)23(31)13-27(37)38)24(29(40)41)17-30-14-20-10-21(15-30)12-22(11-20)16-30/h19-24,32H,2-18,31H2,1H3,(H,37,38)(H,40,41)/t20?,21?,22?,23-,24-,30?/m0/s1.
What are the key properties of (3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid?
(3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid has a molecular weight of 576.74 g/mol, XLogP of 2.22, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid is sourced from PubChem (CID 67603960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).