benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate

C48H49N5O5 — CID 16738167

IUPACbenzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate
SMILESO=C(CC(c1ccccc1)c1ccccc1)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)NCc2ccccc2)C1=O
InChIInChI=1S/C48H49N5O5/c54-45(30-39(36-21-9-3-10-22-36)37-23-11-4-12-24-37)52-42-29-40-38-25-13-14-26-41(38)51-43(40)32-53(47(42)56)44(46(55)50-31-34-17-5-1-6-18-34)27-15-16-28-49-48(57)58-33-35-19-7-2-8-20-35/h1-14,17-26,39,42,44,51H,15-16,27-33H2,(H,49,57)(H,50,55)(H,52,54)/t42-,44+/m1/s1
InChIKeyMVCUNTSKIMKNAR-KMKKLQRLSA-N
MW775.95 g/mol
LogP7.54
Rot. Bonds16

About benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate

benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate (PubChem CID 16738167) has the molecular formula C48H49N5O5 and a molecular weight of 775.95 g/mol. Its IUPAC name is benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate
PubChem CID16738167
Molecular FormulaC48H49N5O5
Molecular Weight775.95 g/mol
Exact Mass775.37
IUPAC Namebenzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate
SMILESO=C(CC(c1ccccc1)c1ccccc1)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)NCc2ccccc2)C1=O
InChIInChI=1S/C48H49N5O5/c54-45(30-39(36-21-9-3-10-22-36)37-23-11-4-12-24-37)52-42-29-40-38-25-13-14-26-41(38)51-43(40)32-53(47(42)56)44(46(55)50-31-34-17-5-1-6-18-34)27-15-16-28-49-48(57)58-33-35-19-7-2-8-20-35/h1-14,17-26,39,42,44,51H,15-16,27-33H2,(H,49,57)(H,50,55)(H,52,54)/t42-,44+/m1/s1
InChIKeyMVCUNTSKIMKNAR-KMKKLQRLSA-N
XLogP7.54
TPSA132.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.95
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate with MolForge

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Related Compounds

(2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide
CID 16738359
benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate
CID 25188215
(2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid
CID 25188775
benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 13375570
benzyl N-[[4-[[(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]carbamate
CID 21035397
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate
CID 100914407
(2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 46880892
benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
CID 70053554
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate (CID 16738167) is benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate is O=C(CC(c1ccccc1)c1ccccc1)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)NCc2ccccc2)C1=O.
What is the InChIKey of benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate?
The InChIKey is MVCUNTSKIMKNAR-KMKKLQRLSA-N. The full InChI is InChI=1S/C48H49N5O5/c54-45(30-39(36-21-9-3-10-22-36)37-23-11-4-12-24-37)52-42-29-40-38-25-13-14-26-41(38)51-43(40)32-53(47(42)56)44(46(55)50-31-34-17-5-1-6-18-34)27-15-16-28-49-48(57)58-33-35-19-7-2-8-20-35/h1-14,17-26,39,42,44,51H,15-16,27-33H2,(H,49,57)(H,50,55)(H,52,54)/t42-,44+/m1/s1.
What are the key properties of benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate?
benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate has a molecular weight of 775.95 g/mol, XLogP of 7.54, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate is sourced from PubChem (CID 16738167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).