(2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide

C25H33N5O4 — CID 69232979

IUPAC(2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@H]1C(=O)N(CC(=O)NCCCCCN)c2ccccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C25H33N5O4/c1-17(27)24(32)29-22-23(18-10-4-2-5-11-18)34-20-13-7-6-12-19(20)30(25(22)33)16-21(31)28-15-9-3-8-14-26/h2,4-7,10-13,17,22-23H,3,8-9,14-16,26-27H2,1H3,(H,28,31)(H,29,32)/t17-,22+,23+/m0/s1
InChIKeyIBTWBYLUVCQQAQ-JJEOQYAHSA-N
MW467.57 g/mol
LogP1.23
Rot. Bonds10

About (2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide

(2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide (PubChem CID 69232979) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
PubChem CID69232979
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name(2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@H]1C(=O)N(CC(=O)NCCCCCN)c2ccccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C25H33N5O4/c1-17(27)24(32)29-22-23(18-10-4-2-5-11-18)34-20-13-7-6-12-19(20)30(25(22)33)16-21(31)28-15-9-3-8-14-26/h2,4-7,10-13,17,22-23H,3,8-9,14-16,26-27H2,1H3,(H,28,31)(H,29,32)/t17-,22+,23+/m0/s1
InChIKeyIBTWBYLUVCQQAQ-JJEOQYAHSA-N
XLogP1.23
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide
CID 92853475
N-(3-butoxypropyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 43037553
N-(2-amino-2-phenylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119528686
methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate
CID 59863962
N-[2-(methylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119502456
(2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
CID 11614955
N-(2-methoxyethyl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide
CID 3224997
N-(2-benzylsulfanylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132115
N-[2-(ethylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119507397
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one
CID 82022144

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide (CID 69232979) is (2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide is C[C@H](N)C(=O)N[C@H]1C(=O)N(CC(=O)NCCCCCN)c2ccccc2O[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?
The InChIKey is IBTWBYLUVCQQAQ-JJEOQYAHSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-17(27)24(32)29-22-23(18-10-4-2-5-11-18)34-20-13-7-6-12-19(20)30(25(22)33)16-21(31)28-15-9-3-8-14-26/h2,4-7,10-13,17,22-23H,3,8-9,14-16,26-27H2,1H3,(H,28,31)(H,29,32)/t17-,22+,23+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?
(2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide has a molecular weight of 467.57 g/mol, XLogP of 1.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide is sourced from PubChem (CID 69232979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).