N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide

C29H45N5O2 — CID 11787732

IUPACN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C29H45N5O2/c1-2-10-28(35)34-27(23-24-13-15-26(16-14-24)25-11-4-3-5-12-25)29(36)33-22-9-21-32-19-7-6-18-31-20-8-17-30/h3-5,11-16,27,31-32H,2,6-10,17-23,30H2,1H3,(H,33,36)(H,34,35)/t27-/m0/s1
InChIKeyYGSVWJVBJJGHNQ-MHZLTWQESA-N
MW495.71 g/mol
LogP3.00
Rot. Bonds19

About N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide

N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide (PubChem CID 11787732) has the molecular formula C29H45N5O2 and a molecular weight of 495.71 g/mol. Its IUPAC name is N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide
PubChem CID11787732
Molecular FormulaC29H45N5O2
Molecular Weight495.71 g/mol
Exact Mass495.36
IUPAC NameN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C29H45N5O2/c1-2-10-28(35)34-27(23-24-13-15-26(16-14-24)25-11-4-3-5-12-25)29(36)33-22-9-21-32-19-7-6-18-31-20-8-17-30/h3-5,11-16,27,31-32H,2,6-10,17-23,30H2,1H3,(H,33,36)(H,34,35)/t27-/m0/s1
InChIKeyYGSVWJVBJJGHNQ-MHZLTWQESA-N
XLogP3.00
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.71
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide?
The IUPAC name of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide (CID 11787732) is N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide.
What is the SMILES notation for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide?
The canonical SMILES for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide is CCCC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCNCCCCNCCCN.
What is the InChIKey of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide?
The InChIKey is YGSVWJVBJJGHNQ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H45N5O2/c1-2-10-28(35)34-27(23-24-13-15-26(16-14-24)25-11-4-3-5-12-25)29(36)33-22-9-21-32-19-7-6-18-31-20-8-17-30/h3-5,11-16,27,31-32H,2,6-10,17-23,30H2,1H3,(H,33,36)(H,34,35)/t27-/m0/s1.
What are the key properties of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide?
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide has a molecular weight of 495.71 g/mol, XLogP of 3.00, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide is sourced from PubChem (CID 11787732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).