(2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide

C26H23FN8O2 — CID 57260324

IUPAC(2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@H]1N=C(c2ccccc2F)c2ccccc2N(Cc2nn[nH]n2)C1=O
InChIInChI=1S/C26H23FN8O2/c27-19-12-6-4-10-17(19)23-18-11-5-7-13-21(18)35(15-22-31-33-34-32-22)26(37)24(29-23)30-25(36)20(28)14-16-8-2-1-3-9-16/h1-13,20,24H,14-15,28H2,(H,30,36)(H,31,32,33,34)/t20-,24+/m0/s1
InChIKeyZJEOYUUUBROXAZ-GBXCKJPGSA-N
MW498.52 g/mol
LogP1.74
Rot. Bonds7

About (2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide (PubChem CID 57260324) has the molecular formula C26H23FN8O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
PubChem CID57260324
Molecular FormulaC26H23FN8O2
Molecular Weight498.52 g/mol
Exact Mass498.19
IUPAC Name(2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@H]1N=C(c2ccccc2F)c2ccccc2N(Cc2nn[nH]n2)C1=O
InChIInChI=1S/C26H23FN8O2/c27-19-12-6-4-10-17(19)23-18-11-5-7-13-21(18)35(15-22-31-33-34-32-22)26(37)24(29-23)30-25(36)20(28)14-16-8-2-1-3-9-16/h1-13,20,24H,14-15,28H2,(H,30,36)(H,31,32,33,34)/t20-,24+/m0/s1
InChIKeyZJEOYUUUBROXAZ-GBXCKJPGSA-N
XLogP1.74
TPSA142.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 54117531
N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 57010480
(2R)-2-amino-3-phenyl-N-(6-phenyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)propanamide
CID 67878890
2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 67869116
2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide
CID 22437702
2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 67688024
2-amino-N-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-phenylpropanamide
CID 19424604
1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67688112
(2S)-2-amino-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 23554370
1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea
CID 19081129
(2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 23376859
1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea
CID 57002552

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide (CID 57260324) is (2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide is N[C@@H](Cc1ccccc1)C(=O)N[C@H]1N=C(c2ccccc2F)c2ccccc2N(Cc2nn[nH]n2)C1=O.
What is the InChIKey of (2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide?
The InChIKey is ZJEOYUUUBROXAZ-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H23FN8O2/c27-19-12-6-4-10-17(19)23-18-11-5-7-13-21(18)35(15-22-31-33-34-32-22)26(37)24(29-23)30-25(36)20(28)14-16-8-2-1-3-9-16/h1-13,20,24H,14-15,28H2,(H,30,36)(H,31,32,33,34)/t20-,24+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide has a molecular weight of 498.52 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 57260324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).