methyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate

C38H45N7O5 — CID 57046633

IUPACmethyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate
SMILESCC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CNC(C)=O)C(=O)OC)Cc1cccc2ccccc12)N(C(C)=O)c1nccn1Cc1ccc(C#N)cc1
InChIInChI=1S/C38H45N7O5/c1-6-26(2)35(45(28(4)47)38-40-18-19-44(38)22-30-16-14-29(20-39)15-17-30)24-43(23-32-12-9-11-31-10-7-8-13-33(31)32)25-36(48)42-34(37(49)50-5)21-41-27(3)46/h7-19,26,34-35H,6,21-25H2,1-5H3,(H,41,46)(H,42,48)/t26-,34-,35+/m0/s1
InChIKeyRZJLCQCAVYPQSM-KNLGHYOJSA-N
MW679.82 g/mol
LogP4.02
Rot. Bonds16

About methyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate

methyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate (PubChem CID 57046633) has the molecular formula C38H45N7O5 and a molecular weight of 679.82 g/mol. Its IUPAC name is methyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate
PubChem CID57046633
Molecular FormulaC38H45N7O5
Molecular Weight679.82 g/mol
Exact Mass679.35
IUPAC Namemethyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate
SMILESCC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CNC(C)=O)C(=O)OC)Cc1cccc2ccccc12)N(C(C)=O)c1nccn1Cc1ccc(C#N)cc1
InChIInChI=1S/C38H45N7O5/c1-6-26(2)35(45(28(4)47)38-40-18-19-44(38)22-30-16-14-29(20-39)15-17-30)24-43(23-32-12-9-11-31-10-7-8-13-33(31)32)25-36(48)42-34(37(49)50-5)21-41-27(3)46/h7-19,26,34-35H,6,21-25H2,1-5H3,(H,41,46)(H,42,48)/t26-,34-,35+/m0/s1
InChIKeyRZJLCQCAVYPQSM-KNLGHYOJSA-N
XLogP4.02
TPSA149.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.82
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate 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 methyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate (CID 57046633) is methyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate is CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CNC(C)=O)C(=O)OC)Cc1cccc2ccccc12)N(C(C)=O)c1nccn1Cc1ccc(C#N)cc1.
What is the InChIKey of methyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate?
The InChIKey is RZJLCQCAVYPQSM-KNLGHYOJSA-N. The full InChI is InChI=1S/C38H45N7O5/c1-6-26(2)35(45(28(4)47)38-40-18-19-44(38)22-30-16-14-29(20-39)15-17-30)24-43(23-32-12-9-11-31-10-7-8-13-33(31)32)25-36(48)42-34(37(49)50-5)21-41-27(3)46/h7-19,26,34-35H,6,21-25H2,1-5H3,(H,41,46)(H,42,48)/t26-,34-,35+/m0/s1.
What are the key properties of methyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate?
methyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate has a molecular weight of 679.82 g/mol, XLogP of 4.02, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-acetamido-2-[[2-[[(2S,3S)-2-[acetyl-[1-[(4-cyanophenyl)methyl]imidazol-2-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 57046633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).