(2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid

About (2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid

(2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid (PubChem CID 10438147) has the molecular formula C30H47N3O8 and a molecular weight of 577.72 g/mol. Its IUPAC name is (2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name	(2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid
PubChem CID	10438147
Molecular Formula	C30H47N3O8
Molecular Weight	577.72 g/mol
Exact Mass	577.34
IUPAC Name	(2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid
SMILES	CC(=O)OCCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O)C(=O)NCC(C)C
InChI	InChI=1S/C30H47N3O8/c1-19(2)14-27(36)33-25(30(39)40)17-28(37)32-24(15-22-10-7-6-8-11-22)26(35)16-23(12-9-13-41-21(5)34)29(38)31-18-20(3)4/h6-8,10-11,19-20,23-26,35H,9,12-18H2,1-5H3,(H,31,38)(H,32,37)(H,33,36)(H,39,40)/t23-,24+,25+,26+/m1/s1
InChIKey	GCXYSDXHBOFFOF-RSYZFUPGSA-N
XLogP	2.20
TPSA	171.13 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	19
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid (CID 10438147) is (2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid is CC(=O)OCCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O)C(=O)NCC(C)C.

What is the InChIKey of (2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid?

The InChIKey is GCXYSDXHBOFFOF-RSYZFUPGSA-N. The full InChI is InChI=1S/C30H47N3O8/c1-19(2)14-27(36)33-25(30(39)40)17-28(37)32-24(15-22-10-7-6-8-11-22)26(35)16-23(12-9-13-41-21(5)34)29(38)31-18-20(3)4/h6-8,10-11,19-20,23-26,35H,9,12-18H2,1-5H3,(H,31,38)(H,32,37)(H,33,36)(H,39,40)/t23-,24+,25+,26+/m1/s1.

What are the key properties of (2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid?

(2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid has a molecular weight of 577.72 g/mol, XLogP of 2.20, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 10438147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).