(2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C25H30ClN5O6S — CID 73352496

IUPAC(2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIInChI=1S/C25H29N5O6S.ClH/c1-15(26-3)24(32)27-23-16(2)30(22(31)14-37(4,34)35)20-11-7-6-10-19(20)29(25(23)33)13-18-17-9-5-8-12-21(17)36-28-18;/h5-12,15-16,23,26H,13-14H2,1-4H3,(H,27,32);1H/t15-,16-,23-;/m0./s1
InChIKeyMQTWTRJTQGLJQD-DDUISNTDSA-N
MW564.06 g/mol
LogP1.66
Rot. Bonds7

About (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 73352496) has the molecular formula C25H30ClN5O6S and a molecular weight of 564.06 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID73352496
Molecular FormulaC25H30ClN5O6S
Molecular Weight564.06 g/mol
Exact Mass563.16
IUPAC Name(2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIInChI=1S/C25H29N5O6S.ClH/c1-15(26-3)24(32)27-23-16(2)30(22(31)14-37(4,34)35)20-11-7-6-10-19(20)29(25(23)33)13-18-17-9-5-8-12-21(17)36-28-18;/h5-12,15-16,23,26H,13-14H2,1-4H3,(H,27,32);1H/t15-,16-,23-;/m0./s1
InChIKeyMQTWTRJTQGLJQD-DDUISNTDSA-N
XLogP1.66
TPSA141.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.06
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride with MolForge

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Related Compounds

5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557322
5-benzyl-N-[(3R)-1,1,4-trioxo-3,5-dihydro-2H-1lambda6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557245
5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557338
5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118564398
(2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 72712342
(2S)-N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 73425991
US9611224, Example 1k
CID 89922812
(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide
CID 118076682
(S)—N—((S)-5-(4-Aminobenzoyl)-1-(benzo[d]isoxazol-3-ylmethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide hydrochloride
CID 118077019
(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118077208
(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118077234
Methyl 4-((S)-5-(benzo[d]isoxazol-3-ylmethyl)-3-((S)-2-(methylamino)propanamido)-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine-1-carbonyl)benzoate hydrochloride
CID 122531414

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 73352496) is (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl.
What is the InChIKey of (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is MQTWTRJTQGLJQD-DDUISNTDSA-N. The full InChI is InChI=1S/C25H29N5O6S.ClH/c1-15(26-3)24(32)27-23-16(2)30(22(31)14-37(4,34)35)20-11-7-6-10-19(20)29(25(23)33)13-18-17-9-5-8-12-21(17)36-28-18;/h5-12,15-16,23,26H,13-14H2,1-4H3,(H,27,32);1H/t15-,16-,23-;/m0./s1.
What are the key properties of (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
(2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 564.06 g/mol, XLogP of 1.66, 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-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 73352496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).