2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide

C32H39ClN4O6 — CID 143300879

IUPAC2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide
SMILESC[C@H](CN)N(Cc1ccccc1CC(=O)c1ccc(OCCO)cc1Cl)C(=O)NCC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C32H39ClN4O6/c1-23(19-34)37(32(42)35-20-31(41)36(13-14-38)21-24-7-3-2-4-8-24)22-26-10-6-5-9-25(26)17-30(40)28-12-11-27(18-29(28)33)43-16-15-39/h2-12,18,23,38-39H,13-17,19-22,34H2,1H3,(H,35,42)/t23-/m1/s1
InChIKeyDDCUEMHOWKTPGP-HSZRJFAPSA-N
MW611.14 g/mol
LogP3.02
Rot. Bonds16

About 2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide

2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide (PubChem CID 143300879) has the molecular formula C32H39ClN4O6 and a molecular weight of 611.14 g/mol. Its IUPAC name is 2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide
PubChem CID143300879
Molecular FormulaC32H39ClN4O6
Molecular Weight611.14 g/mol
Exact Mass610.26
IUPAC Name2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide
SMILESC[C@H](CN)N(Cc1ccccc1CC(=O)c1ccc(OCCO)cc1Cl)C(=O)NCC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C32H39ClN4O6/c1-23(19-34)37(32(42)35-20-31(41)36(13-14-38)21-24-7-3-2-4-8-24)22-26-10-6-5-9-25(26)17-30(40)28-12-11-27(18-29(28)33)43-16-15-39/h2-12,18,23,38-39H,13-17,19-22,34H2,1H3,(H,35,42)/t23-/m1/s1
InChIKeyDDCUEMHOWKTPGP-HSZRJFAPSA-N
XLogP3.02
TPSA145.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.14
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide with MolForge

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Related Compounds

N-benzyl-3-(3,4-dichlorophenoxy)-N-(2-hydroxyethyl)propanamide
CID 113222065
N-benzyl-N-(2-hydroxyethyl)-2-(propan-2-ylamino)acetamide
CID 54870765
(3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756287
4-amino-N-benzyl-N-(2-hydroxyethyl)-3-methylbutanamide
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N-benzyl-N-(2-hydroxyethyl)-2-(methylamino)acetamide
CID 58786294
2-(3-chloro-4-hydroxyphenyl)-N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)acetamide
CID 47000419
N-benzyl-2-[(2-phenoxyacetyl)amino]-N-propylacetamide
CID 30586947
4-amino-N-benzyl-2-chloro-N-(2-hydroxyethyl)benzamide
CID 61107477
5-amino-N-benzyl-N-(2-hydroxyethyl)-4-methylpentanamide
CID 82011728
N-benzyl-N-(2-hydroxyethyl)-3-methylpentanamide
CID 114875389
(2S,3S)-2-amino-N-benzyl-N-(2-hydroxyethyl)-3-methylpentanamide
CID 61164685
(3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 11963208

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide (CID 143300879) is 2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide is C[C@H](CN)N(Cc1ccccc1CC(=O)c1ccc(OCCO)cc1Cl)C(=O)NCC(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of 2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide?
The InChIKey is DDCUEMHOWKTPGP-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H39ClN4O6/c1-23(19-34)37(32(42)35-20-31(41)36(13-14-38)21-24-7-3-2-4-8-24)22-26-10-6-5-9-25(26)17-30(40)28-12-11-27(18-29(28)33)43-16-15-39/h2-12,18,23,38-39H,13-17,19-22,34H2,1H3,(H,35,42)/t23-/m1/s1.
What are the key properties of 2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide?
2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide has a molecular weight of 611.14 g/mol, XLogP of 3.02, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R)-1-aminopropan-2-yl]-[[2-[2-[2-chloro-4-(2-hydroxyethoxy)phenyl]-2-oxoethyl]phenyl]methyl]carbamoyl]amino]-N-benzyl-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 143300879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).