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

C19H25N3O4S — CID 57211939

IUPAC2-[(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
SMILESO=C(O)CN1C(=O)[C@H](NC(=O)[C@H](S)Cc2ccccc2)CC[C@H]2CCCN21
InChIInChI=1S/C19H25N3O4S/c23-17(24)12-22-19(26)15(9-8-14-7-4-10-21(14)22)20-18(25)16(27)11-13-5-2-1-3-6-13/h1-3,5-6,14-16,27H,4,7-12H2,(H,20,25)(H,23,24)/t14-,15-,16-/m1/s1
InChIKeyPRUCDDQWQZTNKT-BZUAXINKSA-N
MW391.49 g/mol
LogP1.10
Rot. Bonds6

About 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

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 (PubChem CID 57211939) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID57211939
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name2-[(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
SMILESO=C(O)CN1C(=O)[C@H](NC(=O)[C@H](S)Cc2ccccc2)CC[C@H]2CCCN21
InChIInChI=1S/C19H25N3O4S/c23-17(24)12-22-19(26)15(9-8-14-7-4-10-21(14)22)20-18(25)16(27)11-13-5-2-1-3-6-13/h1-3,5-6,14-16,27H,4,7-12H2,(H,20,25)(H,23,24)/t14-,15-,16-/m1/s1
InChIKeyPRUCDDQWQZTNKT-BZUAXINKSA-N
XLogP1.10
TPSA89.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
CID 22873112
2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 89122038
2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 57175576
3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid
CID 57132142
2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid
CID 56994777
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,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
(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
N-(1,3-dimethylpiperidin-4-yl)-3-phenyl-2-sulfanylpropanamide
CID 107036327
2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
CID 22873111

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CN1C(=O)[C@H](NC(=O)[C@H](S)Cc2ccccc2)CC[C@H]2CCCN21.
What is the InChIKey of 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?
The InChIKey is PRUCDDQWQZTNKT-BZUAXINKSA-N. The full InChI is InChI=1S/C19H25N3O4S/c23-17(24)12-22-19(26)15(9-8-14-7-4-10-21(14)22)20-18(25)16(27)11-13-5-2-1-3-6-13/h1-3,5-6,14-16,27H,4,7-12H2,(H,20,25)(H,23,24)/t14-,15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 391.49 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57211939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).