2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid

C19H25N3O5S — CID 56994777

IUPAC2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid
SMILESCC(=O)S[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCN(C)N(CC(=O)O)C1=O
InChIInChI=1S/C19H25N3O5S/c1-13(23)28-16(11-14-7-4-3-5-8-14)18(26)20-15-9-6-10-21(2)22(19(15)27)12-17(24)25/h3-5,7-8,15-16H,6,9-12H2,1-2H3,(H,20,26)(H,24,25)/t15-,16+/m0/s1
InChIKeyUSBCEQSGOBEDHR-JKSUJKDBSA-N
MW407.49 g/mol
LogP0.92
Rot. Bonds7

About 2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid

2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid (PubChem CID 56994777) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid
PubChem CID56994777
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid
SMILESCC(=O)S[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCN(C)N(CC(=O)O)C1=O
InChIInChI=1S/C19H25N3O5S/c1-13(23)28-16(11-14-7-4-3-5-8-14)18(26)20-15-9-6-10-21(2)22(19(15)27)12-17(24)25/h3-5,7-8,15-16H,6,9-12H2,1-2H3,(H,20,26)(H,24,25)/t15-,16+/m0/s1
InChIKeyUSBCEQSGOBEDHR-JKSUJKDBSA-N
XLogP0.92
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid with MolForge

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Related Compounds

2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid
CID 54211043
(3S,6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepine-3-carboxylic acid
CID 57167369
(4S)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
CID 18656843
(4R,7R,12bS)-4-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinoline-7-carboxylic acid
CID 57190710
2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid
CID 54197703
methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate
CID 10503649
tert-butyl (4R,7R)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 57036772
2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid
CID 54559604
(12bS)-7-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 58604091
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
2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 139631503
2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 89122038

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid?
The IUPAC name of 2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid (CID 56994777) is 2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid?
The canonical SMILES for 2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid is CC(=O)S[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCN(C)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid?
The InChIKey is USBCEQSGOBEDHR-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-13(23)28-16(11-14-7-4-3-5-8-14)18(26)20-15-9-6-10-21(2)22(19(15)27)12-17(24)25/h3-5,7-8,15-16H,6,9-12H2,1-2H3,(H,20,26)(H,24,25)/t15-,16+/m0/s1.
What are the key properties of 2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid?
2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid has a molecular weight of 407.49 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid is sourced from PubChem (CID 56994777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).