benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate

C31H43N3O4 — CID 23531837

IUPACbenzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C31H43N3O4/c1-22(2)17-27(29(35)20-34-16-10-15-25-13-8-9-14-26(25)19-34)32-30(36)28(18-23(3)4)33-31(37)38-21-24-11-6-5-7-12-24/h5-9,11-14,22-23,27-28H,10,15-21H2,1-4H3,(H,32,36)(H,33,37)/t27?,28-/m0/s1
InChIKeyNKDGPKCVIPMQJK-CPRJBALCSA-N
MW521.70 g/mol
LogP4.88
Rot. Bonds12

About benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 23531837) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID23531837
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C31H43N3O4/c1-22(2)17-27(29(35)20-34-16-10-15-25-13-8-9-14-26(25)19-34)32-30(36)28(18-23(3)4)33-31(37)38-21-24-11-6-5-7-12-24/h5-9,11-14,22-23,27-28H,10,15-21H2,1-4H3,(H,32,36)(H,33,37)/t27?,28-/m0/s1
InChIKeyNKDGPKCVIPMQJK-CPRJBALCSA-N
XLogP4.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.70
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10303270
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10142867
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
N-[(3R)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]cyclohexanecarboxamide
CID 10110590
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791306
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791268
benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 11027472
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791280
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate (CID 23531837) is benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CN1CCCc2ccccc2C1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is NKDGPKCVIPMQJK-CPRJBALCSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-22(2)17-27(29(35)20-34-16-10-15-25-13-8-9-14-26(25)19-34)32-30(36)28(18-23(3)4)33-31(37)38-21-24-11-6-5-7-12-24/h5-9,11-14,22-23,27-28H,10,15-21H2,1-4H3,(H,32,36)(H,33,37)/t27?,28-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 521.70 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 23531837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).