(3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one

C27H37N3O2 — CID 102035409

IUPAC(3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one
SMILESC=CCC[C@@H]1C[C@H](Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)[C@H](CCCCN)N1
InChIInChI=1S/C27H37N3O2/c1-2-3-11-23-19-24(18-21-9-5-4-6-10-21)30(20-22-13-15-25(31)16-14-22)27(32)26(29-23)12-7-8-17-28/h2,4-6,9-10,13-16,23-24,26,29,31H,1,3,7-8,11-12,17-20,28H2/t23-,24+,26+/m1/s1
InChIKeyADCZRFHSNXLEEC-USZFVNFHSA-N
MW435.61 g/mol
LogP4.16
Rot. Bonds11

About (3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one

(3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 102035409) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is (3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one
PubChem CID102035409
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name(3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one
SMILESC=CCC[C@@H]1C[C@H](Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)[C@H](CCCCN)N1
InChIInChI=1S/C27H37N3O2/c1-2-3-11-23-19-24(18-21-9-5-4-6-10-21)30(20-22-13-15-25(31)16-14-22)27(32)26(29-23)12-7-8-17-28/h2,4-6,9-10,13-16,23-24,26,29,31H,1,3,7-8,11-12,17-20,28H2/t23-,24+,26+/m1/s1
InChIKeyADCZRFHSNXLEEC-USZFVNFHSA-N
XLogP4.16
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of (3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one (CID 102035409) is (3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for (3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for (3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one is C=CCC[C@@H]1C[C@H](Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)[C@H](CCCCN)N1.
What is the InChIKey of (3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is ADCZRFHSNXLEEC-USZFVNFHSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-2-3-11-23-19-24(18-21-9-5-4-6-10-21)30(20-22-13-15-25(31)16-14-22)27(32)26(29-23)12-7-8-17-28/h2,4-6,9-10,13-16,23-24,26,29,31H,1,3,7-8,11-12,17-20,28H2/t23-,24+,26+/m1/s1.
What are the key properties of (3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one?
(3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 435.61 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7S)-3-(4-aminobutyl)-7-benzyl-5-but-3-enyl-1-[(4-hydroxyphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 102035409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).