(2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate

C53H78BrN9O10 — CID 158950060

IUPAC(2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
SMILESBrCC1CC1.CN(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1ccccc1N.CN1C[C@@H](NC(=O)OC(C)(C)C)C(=O)N(CC2CC2)c2ccccc21.CN1C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccccc21
InChIInChI=1S/C19H27N3O3.C15H23N3O4.C15H21N3O3.C4H7Br/c1-19(2,3)25-18(24)20-14-12-21(4)15-7-5-6-8-16(15)22(17(14)23)11-13-9-10-13;1-15(2,3)22-14(21)17-11(13(19)20)9-18(4)12-8-6-5-7-10(12)16;1-15(2,3)21-14(20)17-11-9-18(4)12-8-6-5-7-10(12)16-13(11)19;5-3-4-1-2-4/h5-8,13-14H,9-12H2,1-4H3,(H,20,24);5-8,11H,9,16H2,1-4H3,(H,17,21)(H,19,20);5-8,11H,9H2,1-4H3,(H,16,19)(H,17,20);4H,1-3H2/t14-;2*11-;/m111./s1
InChIKeyJLHROQBOEBSMSJ-UYXCCYNESA-N
MW1081.16 g/mol
LogP8.22
Rot. Bonds10

About (2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate

(2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 158950060) has the molecular formula C53H78BrN9O10 and a molecular weight of 1081.16 g/mol. Its IUPAC name is (2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Name(2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
PubChem CID158950060
Molecular FormulaC53H78BrN9O10
Molecular Weight1081.16 g/mol
Exact Mass1079.51
IUPAC Name(2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
SMILESBrCC1CC1.CN(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1ccccc1N.CN1C[C@@H](NC(=O)OC(C)(C)C)C(=O)N(CC2CC2)c2ccccc21.CN1C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccccc21
InChIInChI=1S/C19H27N3O3.C15H23N3O4.C15H21N3O3.C4H7Br/c1-19(2,3)25-18(24)20-14-12-21(4)15-7-5-6-8-16(15)22(17(14)23)11-13-9-10-13;1-15(2,3)22-14(21)17-11(13(19)20)9-18(4)12-8-6-5-7-10(12)16;1-15(2,3)21-14(20)17-11-9-18(4)12-8-6-5-7-10(12)16-13(11)19;5-3-4-1-2-4/h5-8,13-14H,9-12H2,1-4H3,(H,20,24);5-8,11H,9,16H2,1-4H3,(H,17,21)(H,19,20);5-8,11H,9H2,1-4H3,(H,16,19)(H,17,20);4H,1-3H2/t14-;2*11-;/m111./s1
InChIKeyJLHROQBOEBSMSJ-UYXCCYNESA-N
XLogP8.22
TPSA237.44 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001081.16
LogP ≤ 58.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 59773526
tert-butyl N-[1-methyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201913
N-[5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-hydroxypropanamide
CID 21076597
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
CID 21201838
tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 122531386
tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 21201916
[(2S)-1-[[(3S)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate
CID 11270670
tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201990
tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 21201582
tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 118076962
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201756

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of (2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate (CID 158950060) is (2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for (2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for (2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate is BrCC1CC1.CN(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1ccccc1N.CN1C[C@@H](NC(=O)OC(C)(C)C)C(=O)N(CC2CC2)c2ccccc21.CN1C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccccc21.
What is the InChIKey of (2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is JLHROQBOEBSMSJ-UYXCCYNESA-N. The full InChI is InChI=1S/C19H27N3O3.C15H23N3O4.C15H21N3O3.C4H7Br/c1-19(2,3)25-18(24)20-14-12-21(4)15-7-5-6-8-16(15)22(17(14)23)11-13-9-10-13;1-15(2,3)22-14(21)17-11(13(19)20)9-18(4)12-8-6-5-7-10(12)16;1-15(2,3)21-14(20)17-11-9-18(4)12-8-6-5-7-10(12)16-13(11)19;5-3-4-1-2-4/h5-8,13-14H,9-12H2,1-4H3,(H,20,24);5-8,11H,9,16H2,1-4H3,(H,17,21)(H,19,20);5-8,11H,9H2,1-4H3,(H,16,19)(H,17,20);4H,1-3H2/t14-;2*11-;/m111./s1.
What are the key properties of (2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
(2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 1081.16 g/mol, XLogP of 8.22, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 158950060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).