2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide

C20H32ClN7O5 — CID 71164756

IUPAC2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide
SMILESCNC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)Nc1ccccc1Cl)C(C)O
InChIInChI=1S/C20H32ClN7O5/c1-11(29)16(19(32)25-14(7-9-22)17(30)24-2)28-18(31)15(8-10-23)27-20(33)26-13-6-4-3-5-12(13)21/h3-6,11,14-16,29H,7-10,22-23H2,1-2H3,(H,24,30)(H,25,32)(H,28,31)(H2,26,27,33)
InChIKeyBTAWWVJTTKLYND-UHFFFAOYSA-N
MW485.97 g/mol
LogP-1.38
Rot. Bonds12

About 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide

2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide (PubChem CID 71164756) has the molecular formula C20H32ClN7O5 and a molecular weight of 485.97 g/mol. Its IUPAC name is 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide.

Molecular Properties

Compound Name2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide
PubChem CID71164756
Molecular FormulaC20H32ClN7O5
Molecular Weight485.97 g/mol
Exact Mass485.22
IUPAC Name2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide
SMILESCNC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)Nc1ccccc1Cl)C(C)O
InChIInChI=1S/C20H32ClN7O5/c1-11(29)16(19(32)25-14(7-9-22)17(30)24-2)28-18(31)15(8-10-23)27-20(33)26-13-6-4-3-5-12(13)21/h3-6,11,14-16,29H,7-10,22-23H2,1-2H3,(H,24,30)(H,25,32)(H,28,31)(H2,26,27,33)
InChIKeyBTAWWVJTTKLYND-UHFFFAOYSA-N
XLogP-1.38
TPSA200.70 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 5-1.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide with MolForge

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Related Compounds

(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide
CID 134219531
(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide
CID 134219603
(2R)-2-[(2-chlorophenyl)carbamoylamino]pentanoic acid
CID 107564789
1-(2-chlorophenyl)-3-(4-hydroxypentan-2-yl)urea
CID 113376614
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2-chlorophenyl)urea
CID 61124006
2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide
CID 154935049
methyl (2S)-2-[(2-chlorophenyl)carbamoylamino]propanoate
CID 940051
2-[(2-chlorophenyl)carbamoylamino]propanoic acid
CID 3838662
butan-2-yl 4-chloro-3-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzoate
CID 167149061
1-(2-chlorophenyl)-3-[1-(4-chlorophenyl)ethyl]urea
CID 17182401
3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62674288
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide?
The IUPAC name of 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide (CID 71164756) is 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide.
What is the SMILES notation for 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide?
The canonical SMILES for 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide is CNC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)Nc1ccccc1Cl)C(C)O.
What is the InChIKey of 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide?
The InChIKey is BTAWWVJTTKLYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN7O5/c1-11(29)16(19(32)25-14(7-9-22)17(30)24-2)28-18(31)15(8-10-23)27-20(33)26-13-6-4-3-5-12(13)21/h3-6,11,14-16,29H,7-10,22-23H2,1-2H3,(H,24,30)(H,25,32)(H,28,31)(H2,26,27,33).
What are the key properties of 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide?
2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide has a molecular weight of 485.97 g/mol, XLogP of -1.38, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide is sourced from PubChem (CID 71164756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).