cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride

C29H41ClN4O4 — CID 67586611

IUPACcyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride
SMILESCC(=O)NC[C@@H](C(=O)OC1CCCCC1)N(CC1CCCN1)C(=O)CNCc1cccc2ccccc12.Cl
InChIInChI=1S/C29H40N4O4.ClH/c1-21(34)32-18-27(29(36)37-25-13-3-2-4-14-25)33(20-24-12-8-16-31-24)28(35)19-30-17-23-11-7-10-22-9-5-6-15-26(22)23;/h5-7,9-11,15,24-25,27,30-31H,2-4,8,12-14,16-20H2,1H3,(H,32,34);1H/t24?,27-;/m0./s1
InChIKeyRTBHVBLFUKLGAC-APHSDWBESA-N
MW545.12 g/mol
LogP3.31
Rot. Bonds11

About cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride

cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride (PubChem CID 67586611) has the molecular formula C29H41ClN4O4 and a molecular weight of 545.12 g/mol. Its IUPAC name is cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Namecyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride
PubChem CID67586611
Molecular FormulaC29H41ClN4O4
Molecular Weight545.12 g/mol
Exact Mass544.28
IUPAC Namecyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride
SMILESCC(=O)NC[C@@H](C(=O)OC1CCCCC1)N(CC1CCCN1)C(=O)CNCc1cccc2ccccc12.Cl
InChIInChI=1S/C29H40N4O4.ClH/c1-21(34)32-18-27(29(36)37-25-13-3-2-4-14-25)33(20-24-12-8-16-31-24)28(35)19-30-17-23-11-7-10-22-9-5-6-15-26(22)23;/h5-7,9-11,15,24-25,27,30-31H,2-4,8,12-14,16-20H2,1H3,(H,32,34);1H/t24?,27-;/m0./s1
InChIKeyRTBHVBLFUKLGAC-APHSDWBESA-N
XLogP3.31
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.12
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride?
The IUPAC name of cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride (CID 67586611) is cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride.
What is the SMILES notation for cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride?
The canonical SMILES for cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride is CC(=O)NC[C@@H](C(=O)OC1CCCCC1)N(CC1CCCN1)C(=O)CNCc1cccc2ccccc12.Cl.
What is the InChIKey of cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride?
The InChIKey is RTBHVBLFUKLGAC-APHSDWBESA-N. The full InChI is InChI=1S/C29H40N4O4.ClH/c1-21(34)32-18-27(29(36)37-25-13-3-2-4-14-25)33(20-24-12-8-16-31-24)28(35)19-30-17-23-11-7-10-22-9-5-6-15-26(22)23;/h5-7,9-11,15,24-25,27,30-31H,2-4,8,12-14,16-20H2,1H3,(H,32,34);1H/t24?,27-;/m0./s1.
What are the key properties of cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride?
cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride has a molecular weight of 545.12 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride is sourced from PubChem (CID 67586611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).