methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate

C21H32N4O4 — CID 67460413

IUPACmethyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)NC[C@@H](N)C(=O)Nc1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C21H32N4O4/c1-25-11-9-15-7-8-17(13-16(15)10-12-25)24-21(28)18(22)14-23-19(26)5-3-4-6-20(27)29-2/h7-8,13,18H,3-6,9-12,14,22H2,1-2H3,(H,23,26)(H,24,28)/t18-/m1/s1
InChIKeyMFAVLSSUZLNBNZ-GOSISDBHSA-N
MW404.51 g/mol
LogP0.83
Rot. Bonds9

About methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate

methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate (PubChem CID 67460413) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate
PubChem CID67460413
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Namemethyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)NC[C@@H](N)C(=O)Nc1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C21H32N4O4/c1-25-11-9-15-7-8-17(13-16(15)10-12-25)24-21(28)18(22)14-23-19(26)5-3-4-6-20(27)29-2/h7-8,13,18H,3-6,9-12,14,22H2,1-2H3,(H,23,26)(H,24,28)/t18-/m1/s1
InChIKeyMFAVLSSUZLNBNZ-GOSISDBHSA-N
XLogP0.83
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 59452257
(2R)-2-amino-4-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)pentanamide
CID 110837782
N-(2,3-dihydro-1H-inden-5-yl)-5-hydroxypentanamide
CID 79199175
(2R)-2-amino-N-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutanamide
CID 104906781
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
2-amino-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 24704164
5-chloro-N-[4-methoxy-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxobutan-2-yl]thiophene-2-carboxamide;ethane
CID 143713791
7-amino-N-(2,3-dihydro-1H-inden-5-yl)heptanamide
CID 24700487
methyl 4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-4-oxobutanoate
CID 110729112
2-amino-3-methoxy-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)propanamide
CID 120994000
2,5-diamino-N-(5-methyl-7-oxo-8H-naphthalen-2-yl)pentanamide
CID 139211300
ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66982490

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate?
The IUPAC name of methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate (CID 67460413) is methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate?
The canonical SMILES for methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate is COC(=O)CCCCC(=O)NC[C@@H](N)C(=O)Nc1ccc2c(c1)CCN(C)CC2.
What is the InChIKey of methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate?
The InChIKey is MFAVLSSUZLNBNZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-25-11-9-15-7-8-17(13-16(15)10-12-25)24-21(28)18(22)14-23-19(26)5-3-4-6-20(27)29-2/h7-8,13,18H,3-6,9-12,14,22H2,1-2H3,(H,23,26)(H,24,28)/t18-/m1/s1.
What are the key properties of methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate?
methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate has a molecular weight of 404.51 g/mol, XLogP of 0.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate is sourced from PubChem (CID 67460413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).