(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide

C33H50N6O5 — CID 142442802

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C33H50N6O5/c1-6-21(4)29(33(44)37-26(13-9-10-16-34)31(42)38-27(30(35)41)17-20(2)3)39-32(43)28(36-22(5)40)19-23-14-15-24-11-7-8-12-25(24)18-23/h7-8,11-12,14-15,18,20-21,26-29H,6,9-10,13,16-17,19,34H2,1-5H3,(H2,35,41)(H,36,40)(H,37,44)(H,38,42)(H,39,43)/t21-,26-,27-,28-,29-/m0/s1
InChIKeyUYRKYQUOQXOZNK-VRTFYRIBSA-N
MW610.80 g/mol
LogP2.05
Rot. Bonds18

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide

(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 142442802) has the molecular formula C33H50N6O5 and a molecular weight of 610.80 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
PubChem CID142442802
Molecular FormulaC33H50N6O5
Molecular Weight610.80 g/mol
Exact Mass610.38
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C33H50N6O5/c1-6-21(4)29(33(44)37-26(13-9-10-16-34)31(42)38-27(30(35)41)17-20(2)3)39-32(43)28(36-22(5)40)19-23-14-15-24-11-7-8-12-25(24)18-23/h7-8,11-12,14-15,18,20-21,26-29H,6,9-10,13,16-17,19,34H2,1-5H3,(H2,35,41)(H,36,40)(H,37,44)(H,38,42)(H,39,43)/t21-,26-,27-,28-,29-/m0/s1
InChIKeyUYRKYQUOQXOZNK-VRTFYRIBSA-N
XLogP2.05
TPSA185.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 52.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide 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 (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide (CID 142442802) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?
The InChIKey is UYRKYQUOQXOZNK-VRTFYRIBSA-N. The full InChI is InChI=1S/C33H50N6O5/c1-6-21(4)29(33(44)37-26(13-9-10-16-34)31(42)38-27(30(35)41)17-20(2)3)39-32(43)28(36-22(5)40)19-23-14-15-24-11-7-8-12-25(24)18-23/h7-8,11-12,14-15,18,20-21,26-29H,6,9-10,13,16-17,19,34H2,1-5H3,(H2,35,41)(H,36,40)(H,37,44)(H,38,42)(H,39,43)/t21-,26-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 610.80 g/mol, XLogP of 2.05, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 142442802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).