2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one

C34H50ClN5O3 — CID 143726501

IUPAC2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(CC(N)C(=O)N2C[C@@H](C)N(C(=O)C(N)Cc3ccc(Cl)c(C)c3)CC2CCCCN2CCOCC2)cc1C
InChIInChI=1S/C34H50ClN5O3/c1-23-8-9-27(17-24(23)2)19-32(37)34(42)40-21-26(4)39(22-29(40)7-5-6-12-38-13-15-43-16-14-38)33(41)31(36)20-28-10-11-30(35)25(3)18-28/h8-11,17-18,26,29,31-32H,5-7,12-16,19-22,36-37H2,1-4H3/t26-,29?,31?,32?/m1/s1
InChIKeyPKFGOPUOJQJWAC-OCLORUHQSA-N
MW612.26 g/mol
LogP3.64
Rot. Bonds11

About 2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one

2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one (PubChem CID 143726501) has the molecular formula C34H50ClN5O3 and a molecular weight of 612.26 g/mol. Its IUPAC name is 2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one
PubChem CID143726501
Molecular FormulaC34H50ClN5O3
Molecular Weight612.26 g/mol
Exact Mass611.36
IUPAC Name2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(CC(N)C(=O)N2C[C@@H](C)N(C(=O)C(N)Cc3ccc(Cl)c(C)c3)CC2CCCCN2CCOCC2)cc1C
InChIInChI=1S/C34H50ClN5O3/c1-23-8-9-27(17-24(23)2)19-32(37)34(42)40-21-26(4)39(22-29(40)7-5-6-12-38-13-15-43-16-14-38)33(41)31(36)20-28-10-11-30(35)25(3)18-28/h8-11,17-18,26,29,31-32H,5-7,12-16,19-22,36-37H2,1-4H3/t26-,29?,31?,32?/m1/s1
InChIKeyPKFGOPUOJQJWAC-OCLORUHQSA-N
XLogP3.64
TPSA105.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.26
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one?
The IUPAC name of 2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one (CID 143726501) is 2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one is Cc1ccc(CC(N)C(=O)N2C[C@@H](C)N(C(=O)C(N)Cc3ccc(Cl)c(C)c3)CC2CCCCN2CCOCC2)cc1C.
What is the InChIKey of 2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one?
The InChIKey is PKFGOPUOJQJWAC-OCLORUHQSA-N. The full InChI is InChI=1S/C34H50ClN5O3/c1-23-8-9-27(17-24(23)2)19-32(37)34(42)40-21-26(4)39(22-29(40)7-5-6-12-38-13-15-43-16-14-38)33(41)31(36)20-28-10-11-30(35)25(3)18-28/h8-11,17-18,26,29,31-32H,5-7,12-16,19-22,36-37H2,1-4H3/t26-,29?,31?,32?/m1/s1.
What are the key properties of 2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one?
2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one has a molecular weight of 612.26 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(5R)-4-[2-amino-3-(4-chloro-3-methylphenyl)propanoyl]-5-methyl-2-(4-morpholin-4-ylbutyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 143726501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).