2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid

C21H28N2O4S — CID 57175576

IUPAC2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@H](NC(=O)[C@H](S)Cc2ccccc2)CCC[C@H]1CC1CC1
InChIInChI=1S/C21H28N2O4S/c24-19(25)13-23-16(11-15-9-10-15)7-4-8-17(21(23)27)22-20(26)18(28)12-14-5-2-1-3-6-14/h1-3,5-6,15-18,28H,4,7-13H2,(H,22,26)(H,24,25)/t16-,17+,18+/m0/s1
InChIKeyVEDUWGNJXRLFHV-RCCFBDPRSA-N
MW404.53 g/mol
LogP2.28
Rot. Bonds8

About 2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid

2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid (PubChem CID 57175576) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
PubChem CID57175576
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@H](NC(=O)[C@H](S)Cc2ccccc2)CCC[C@H]1CC1CC1
InChIInChI=1S/C21H28N2O4S/c24-19(25)13-23-16(11-15-9-10-15)7-4-8-17(21(23)27)22-20(26)18(28)12-14-5-2-1-3-6-14/h1-3,5-6,15-18,28H,4,7-13H2,(H,22,26)(H,24,25)/t16-,17+,18+/m0/s1
InChIKeyVEDUWGNJXRLFHV-RCCFBDPRSA-N
XLogP2.28
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 89122038
3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid
CID 57132142
2-[(3R,5aR)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-4,5,5a,6,7,8-hexahydro-3H-pyrrolo[1,2-b]diazepin-1-yl]acetic acid
CID 57211939
N-(1-methyl-2,6-dioxopiperidin-3-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031624
(2S)-N-[(4S,7R,10aS)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-3-phenyl-2-sulfanylpropanamide
CID 59083005
(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 157311329
(2S)-N-[(4S,10aS)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-3-phenyl-2-sulfanylpropanamide;carbon dioxide
CID 157173620
(3R,6S,9aS)-4-oxo-3-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,6,7,8,9,9a-hexahydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid
CID 56607323
methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate
CID 10503649
(4S,7S,9aS)-5-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
CID 56627692
N-(cyclopropylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107019674
N-(oxan-4-yl)-3-phenyl-2-sulfanylpropanamide
CID 107023317

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid?
The IUPAC name of 2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid (CID 57175576) is 2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid?
The canonical SMILES for 2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid is O=C(O)CN1C(=O)[C@H](NC(=O)[C@H](S)Cc2ccccc2)CCC[C@H]1CC1CC1.
What is the InChIKey of 2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid?
The InChIKey is VEDUWGNJXRLFHV-RCCFBDPRSA-N. The full InChI is InChI=1S/C21H28N2O4S/c24-19(25)13-23-16(11-15-9-10-15)7-4-8-17(21(23)27)22-20(26)18(28)12-14-5-2-1-3-6-14/h1-3,5-6,15-18,28H,4,7-13H2,(H,22,26)(H,24,25)/t16-,17+,18+/m0/s1.
What are the key properties of 2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid?
2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid has a molecular weight of 404.53 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid is sourced from PubChem (CID 57175576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).