(1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid

About (1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid

(1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid (PubChem CID 70057284) has the molecular formula C29H50N4O7 and a molecular weight of 566.74 g/mol. Its IUPAC name is (1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name	(1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid
PubChem CID	70057284
Molecular Formula	C29H50N4O7
Molecular Weight	566.74 g/mol
Exact Mass	566.37
IUPAC Name	(1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid
SMILES	CCCC[C@@H]1C[C@H](NC(=O)C2(CC(CNC(=O)[C@H](CCCCN)NC(C)=O)C(=O)O)CCCC2)CC[C@@H]1C(=O)O
InChI	InChI=1S/C29H50N4O7/c1-3-4-9-20-16-22(11-12-23(20)27(38)39)33-28(40)29(13-6-7-14-29)17-21(26(36)37)18-31-25(35)24(32-19(2)34)10-5-8-15-30/h20-24H,3-18,30H2,1-2H3,(H,31,35)(H,32,34)(H,33,40)(H,36,37)(H,38,39)/t20-,21?,22-,23+,24+/m1/s1
InChIKey	VNJGNENOKKITLU-JLUHHDAESA-N
XLogP	2.56
TPSA	187.92 Å²
H-Bond Donors	6
H-Bond Acceptors	6
Rotatable Bonds	17
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid?

The IUPAC name of (1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid (CID 70057284) is (1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid?

The canonical SMILES for (1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid is CCCC[C@@H]1C[C@H](NC(=O)C2(CC(CNC(=O)[C@H](CCCCN)NC(C)=O)C(=O)O)CCCC2)CC[C@@H]1C(=O)O.

What is the InChIKey of (1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid?

The InChIKey is VNJGNENOKKITLU-JLUHHDAESA-N. The full InChI is InChI=1S/C29H50N4O7/c1-3-4-9-20-16-22(11-12-23(20)27(38)39)33-28(40)29(13-6-7-14-29)17-21(26(36)37)18-31-25(35)24(32-19(2)34)10-5-8-15-30/h20-24H,3-18,30H2,1-2H3,(H,31,35)(H,32,34)(H,33,40)(H,36,37)(H,38,39)/t20-,21?,22-,23+,24+/m1/s1.

What are the key properties of (1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid?

(1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid has a molecular weight of 566.74 g/mol, XLogP of 2.56, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 70057284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).