methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride

C30H30ClN5O6 — CID 122531413

IUPACmethyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)OC)cc2)c2ccccc2N(Cc2noc3ccccc23)C1=O.Cl
InChIInChI=1S/C30H29N5O6.ClH/c1-18(31-2)27(36)32-23-17-34(28(37)19-12-14-20(15-13-19)30(39)40-3)24-9-5-6-10-25(24)35(29(23)38)16-22-21-8-4-7-11-26(21)41-33-22;/h4-15,18,23,31H,16-17H2,1-3H3,(H,32,36);1H/t18-,23-;/m0./s1
InChIKeyRURBSMQQTNAFCW-JCNFZFLDSA-N
MW592.05 g/mol
LogP3.32
Rot. Bonds7

About methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride

methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride (PubChem CID 122531413) has the molecular formula C30H30ClN5O6 and a molecular weight of 592.05 g/mol. Its IUPAC name is methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride
PubChem CID122531413
Molecular FormulaC30H30ClN5O6
Molecular Weight592.05 g/mol
Exact Mass591.19
IUPAC Namemethyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)OC)cc2)c2ccccc2N(Cc2noc3ccccc23)C1=O.Cl
InChIInChI=1S/C30H29N5O6.ClH/c1-18(31-2)27(36)32-23-17-34(28(37)19-12-14-20(15-13-19)30(39)40-3)24-9-5-6-10-25(24)35(29(23)38)16-22-21-8-4-7-11-26(21)41-33-22;/h4-15,18,23,31H,16-17H2,1-3H3,(H,32,36);1H/t18-,23-;/m0./s1
InChIKeyRURBSMQQTNAFCW-JCNFZFLDSA-N
XLogP3.32
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.05
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride with MolForge

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Related Compounds

(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;hydrochloride
CID 118077233
methyl 5-[[(3S)-1-(4-aminobenzoyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate;hydrochloride
CID 118076943
(2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 118076993
N-[(3S)-1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 135305146
(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118077139
2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 123986611
N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118077215
N-[1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118077143
CID 123204941
CID 123204941
(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 118077083
(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-methylsulfonylbenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72711480
N-[1-(4-cyanobenzoyl)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118076806

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride (CID 122531413) is methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)OC)cc2)c2ccccc2N(Cc2noc3ccccc23)C1=O.Cl.
What is the InChIKey of methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride?
The InChIKey is RURBSMQQTNAFCW-JCNFZFLDSA-N. The full InChI is InChI=1S/C30H29N5O6.ClH/c1-18(31-2)27(36)32-23-17-34(28(37)19-12-14-20(15-13-19)30(39)40-3)24-9-5-6-10-25(24)35(29(23)38)16-22-21-8-4-7-11-26(21)41-33-22;/h4-15,18,23,31H,16-17H2,1-3H3,(H,32,36);1H/t18-,23-;/m0./s1.
What are the key properties of methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride?
methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride has a molecular weight of 592.05 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoate;hydrochloride is sourced from PubChem (CID 122531413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).