(2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C35H37N7O4 — CID 90082360

IUPAC(2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2N(C(=O)C2CCOCC2)[C@H]1C
InChIInChI=1S/C35H37N7O4/c1-22(37-3)33(43)38-32-23(2)41(34(44)24-16-18-46-19-17-24)31-15-9-8-14-30(31)40(35(32)45)21-27-26-11-5-7-13-29(26)42(39-27)28-12-6-4-10-25(28)20-36/h4-15,22-24,32,37H,16-19,21H2,1-3H3,(H,38,43)/t22-,23-,32-/m0/s1
InChIKeyQDMCAKXVASMHHN-HYUGZUBYSA-N
MW619.73 g/mol
LogP3.68
Rot. Bonds7

About (2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 90082360) has the molecular formula C35H37N7O4 and a molecular weight of 619.73 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID90082360
Molecular FormulaC35H37N7O4
Molecular Weight619.73 g/mol
Exact Mass619.29
IUPAC Name(2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2N(C(=O)C2CCOCC2)[C@H]1C
InChIInChI=1S/C35H37N7O4/c1-22(37-3)33(43)38-32-23(2)41(34(44)24-16-18-46-19-17-24)31-15-9-8-14-30(31)40(35(32)45)21-27-26-11-5-7-13-29(26)42(39-27)28-12-6-4-10-25(28)20-36/h4-15,22-24,32,37H,16-19,21H2,1-3H3,(H,38,43)/t22-,23-,32-/m0/s1
InChIKeyQDMCAKXVASMHHN-HYUGZUBYSA-N
XLogP3.68
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.73
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 90082360) is (2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2N(C(=O)C2CCOCC2)[C@H]1C.
What is the InChIKey of (2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is QDMCAKXVASMHHN-HYUGZUBYSA-N. The full InChI is InChI=1S/C35H37N7O4/c1-22(37-3)33(43)38-32-23(2)41(34(44)24-16-18-46-19-17-24)31-15-9-8-14-30(31)40(35(32)45)21-27-26-11-5-7-13-29(26)42(39-27)28-12-6-4-10-25(28)20-36/h4-15,22-24,32,37H,16-19,21H2,1-3H3,(H,38,43)/t22-,23-,32-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 619.73 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90082360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).