(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

C83H100N10O10 — CID 161334998

IUPAC(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
SMILESC=CCC(C(C)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.C=CCC(C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.C=CC[C@H](C(C)=O)C(CC(C)C)C(=O)O.CN1C(=O)C(N)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H33N3O3.C27H32N4O3.C16H15N3O.C12H20O3/c1-6-12-21(19(4)32)23(17-18(2)3)27(33)30-26-28(34)31(5)24-16-11-10-15-22(24)25(29-26)20-13-8-7-9-14-20;1-5-11-19(24(28)32)21(16-17(2)3)26(33)30-25-27(34)31(4)22-15-10-9-14-20(22)23(29-25)18-12-7-6-8-13-18;1-19-13-10-6-5-9-12(13)14(18-15(17)16(19)20)11-7-3-2-4-8-11;1-5-6-10(9(4)13)11(12(14)15)7-8(2)3/h6-11,13-16,18,21,23,26H,1,12,17H2,2-5H3,(H,30,33);5-10,12-15,17,19,21,25H,1,11,16H2,2-4H3,(H2,28,32)(H,30,33);2-10,15H,17H2,1H3;5,8,10-11H,1,6-7H2,2-4H3,(H,14,15)/t21?,23-,26?;19?,21-,25?;;10-,11?/m11.1/s1
InChIKeyVLXLHOFGQBBJNU-LIHBZMBWSA-N
MW1397.77 g/mol
LogP11.97
Rot. Bonds26

About (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (PubChem CID 161334998) has the molecular formula C83H100N10O10 and a molecular weight of 1397.77 g/mol. Its IUPAC name is (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
PubChem CID161334998
Molecular FormulaC83H100N10O10
Molecular Weight1397.77 g/mol
Exact Mass1396.76
IUPAC Name(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
SMILESC=CCC(C(C)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.C=CCC(C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.C=CC[C@H](C(C)=O)C(CC(C)C)C(=O)O.CN1C(=O)C(N)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H33N3O3.C27H32N4O3.C16H15N3O.C12H20O3/c1-6-12-21(19(4)32)23(17-18(2)3)27(33)30-26-28(34)31(5)24-16-11-10-15-22(24)25(29-26)20-13-8-7-9-14-20;1-5-11-19(24(28)32)21(16-17(2)3)26(33)30-25-27(34)31(4)22-15-10-9-14-20(22)23(29-25)18-12-7-6-8-13-18;1-19-13-10-6-5-9-12(13)14(18-15(17)16(19)20)11-7-3-2-4-8-11;1-5-6-10(9(4)13)11(12(14)15)7-8(2)3/h6-11,13-16,18,21,23,26H,1,12,17H2,2-5H3,(H,30,33);5-10,12-15,17,19,21,25H,1,11,16H2,2-4H3,(H2,28,32)(H,30,33);2-10,15H,17H2,1H3;5,8,10-11H,1,6-7H2,2-4H3,(H,14,15)/t21?,23-,26?;19?,21-,25?;;10-,11?/m11.1/s1
InChIKeyVLXLHOFGQBBJNU-LIHBZMBWSA-N
XLogP11.97
TPSA296.76 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.77
LogP ≤ 511.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 158907466
methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate
CID 59976831
3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide
CID 22135301
(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
(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 69066764
(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
CID 68581791
N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 54151971
(2S,3R)-N'-(1-methyl-5-morpholin-4-yl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 58635296
(2S)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 58754606
(2R,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 23351268
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
(2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
CID 58635287

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The IUPAC name of (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (CID 161334998) is (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The canonical SMILES for (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is C=CCC(C(C)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.C=CCC(C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.C=CC[C@H](C(C)=O)C(CC(C)C)C(=O)O.CN1C(=O)C(N)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The InChIKey is VLXLHOFGQBBJNU-LIHBZMBWSA-N. The full InChI is InChI=1S/C28H33N3O3.C27H32N4O3.C16H15N3O.C12H20O3/c1-6-12-21(19(4)32)23(17-18(2)3)27(33)30-26-28(34)31(5)24-16-11-10-15-22(24)25(29-26)20-13-8-7-9-14-20;1-5-11-19(24(28)32)21(16-17(2)3)26(33)30-25-27(34)31(4)22-15-10-9-14-20(22)23(29-25)18-12-7-6-8-13-18;1-19-13-10-6-5-9-12(13)14(18-15(17)16(19)20)11-7-3-2-4-8-11;1-5-6-10(9(4)13)11(12(14)15)7-8(2)3/h6-11,13-16,18,21,23,26H,1,12,17H2,2-5H3,(H,30,33);5-10,12-15,17,19,21,25H,1,11,16H2,2-4H3,(H2,28,32)(H,30,33);2-10,15H,17H2,1H3;5,8,10-11H,1,6-7H2,2-4H3,(H,14,15)/t21?,23-,26?;19?,21-,25?;;10-,11?/m11.1/s1.
What are the key properties of (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide has a molecular weight of 1397.77 g/mol, XLogP of 11.97, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 161334998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).