benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate

C46H47N5O7 — CID 22877432

IUPACbenzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate
SMILESCN(C(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)NC(=O)OCc3ccccc3)CCc3ccccc32)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H47N5O7/c1-46(2,49-44(55)57-30-33-14-6-4-7-15-33)42(53)48-39-27-26-36-18-11-13-21-40(36)51(41(39)52)29-32-22-24-35(25-23-32)38-20-12-10-19-37(38)28-47-43(54)50(3)45(56)58-31-34-16-8-5-9-17-34/h4-25,39H,26-31H2,1-3H3,(H,47,54)(H,48,53)(H,49,55)/t39-/m1/s1
InChIKeyGRTDYKRLUQINFY-LDLOPFEMSA-N
MW781.91 g/mol
LogP7.50
Rot. Bonds12

About benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate

benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate (PubChem CID 22877432) has the molecular formula C46H47N5O7 and a molecular weight of 781.91 g/mol. Its IUPAC name is benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate
PubChem CID22877432
Molecular FormulaC46H47N5O7
Molecular Weight781.91 g/mol
Exact Mass781.35
IUPAC Namebenzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate
SMILESCN(C(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)NC(=O)OCc3ccccc3)CCc3ccccc32)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H47N5O7/c1-46(2,49-44(55)57-30-33-14-6-4-7-15-33)42(53)48-39-27-26-36-18-11-13-21-40(36)51(41(39)52)29-32-22-24-35(25-23-32)38-20-12-10-19-37(38)28-47-43(54)50(3)45(56)58-31-34-16-8-5-9-17-34/h4-25,39H,26-31H2,1-3H3,(H,47,54)(H,48,53)(H,49,55)/t39-/m1/s1
InChIKeyGRTDYKRLUQINFY-LDLOPFEMSA-N
XLogP7.50
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.91
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[[(3R)-1-[[4-[2-(aminomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22877437
ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 67552799
benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 139643204
tert-butyl N-[1-[[(3R)-1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 18651492
benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate
CID 19766191
benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 18651463
N-[(3R)-1-[[4-[2-[(cyclopropylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 70189362
methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate
CID 22877303
2-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
CID 22877250
2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 22877263
2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-benzylbenzamide
CID 19025564
2-amino-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
CID 22877258

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate?
The IUPAC name of benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate (CID 22877432) is benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate.
What is the SMILES notation for benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate?
The canonical SMILES for benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate is CN(C(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)NC(=O)OCc3ccccc3)CCc3ccccc32)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate?
The InChIKey is GRTDYKRLUQINFY-LDLOPFEMSA-N. The full InChI is InChI=1S/C46H47N5O7/c1-46(2,49-44(55)57-30-33-14-6-4-7-15-33)42(53)48-39-27-26-36-18-11-13-21-40(36)51(41(39)52)29-32-22-24-35(25-23-32)38-20-12-10-19-37(38)28-47-43(54)50(3)45(56)58-31-34-16-8-5-9-17-34/h4-25,39H,26-31H2,1-3H3,(H,47,54)(H,48,53)(H,49,55)/t39-/m1/s1.
What are the key properties of benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate?
benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate has a molecular weight of 781.91 g/mol, XLogP of 7.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate is sourced from PubChem (CID 22877432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).