(2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide

C29H45N5O3 — CID 11262993

IUPAC(2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide
SMILESCCCC(=O)N1C[C@@H](Oc2ccc3ccccc3c2)C[C@H]1C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C29H45N5O3/c1-2-9-28(35)34-22-26(37-25-13-12-23-10-3-4-11-24(23)20-25)21-27(34)29(36)33-19-8-18-32-16-6-5-15-31-17-7-14-30/h3-4,10-13,20,26-27,31-32H,2,5-9,14-19,21-22,30H2,1H3,(H,33,36)/t26-,27-/m0/s1
InChIKeyAVVXVEHFZWVQTJ-SVBPBHIXSA-N
MW511.71 g/mol
LogP2.80
Rot. Bonds17

About (2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide

(2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide (PubChem CID 11262993) has the molecular formula C29H45N5O3 and a molecular weight of 511.71 g/mol. Its IUPAC name is (2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide
PubChem CID11262993
Molecular FormulaC29H45N5O3
Molecular Weight511.71 g/mol
Exact Mass511.35
IUPAC Name(2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide
SMILESCCCC(=O)N1C[C@@H](Oc2ccc3ccccc3c2)C[C@H]1C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C29H45N5O3/c1-2-9-28(35)34-22-26(37-25-13-12-23-10-3-4-11-24(23)20-25)21-27(34)29(36)33-19-8-18-32-16-6-5-15-31-17-7-14-30/h3-4,10-13,20,26-27,31-32H,2,5-9,14-19,21-22,30H2,1H3,(H,33,36)/t26-,27-/m0/s1
InChIKeyAVVXVEHFZWVQTJ-SVBPBHIXSA-N
XLogP2.80
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.71
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide 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,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide (CID 11262993) is (2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide is CCCC(=O)N1C[C@@H](Oc2ccc3ccccc3c2)C[C@H]1C(=O)NCCCNCCCCNCCCN.
What is the InChIKey of (2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide?
The InChIKey is AVVXVEHFZWVQTJ-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H45N5O3/c1-2-9-28(35)34-22-26(37-25-13-12-23-10-3-4-11-24(23)20-25)21-27(34)29(36)33-19-8-18-32-16-6-5-15-31-17-7-14-30/h3-4,10-13,20,26-27,31-32H,2,5-9,14-19,21-22,30H2,1H3,(H,33,36)/t26-,27-/m0/s1.
What are the key properties of (2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide?
(2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide has a molecular weight of 511.71 g/mol, XLogP of 2.80, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 11262993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).