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

C30H42N4O4 — CID 10142867

IUPACbenzyl 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
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CN1CCNc2ccccc2C1
InChIInChI=1S/C30H42N4O4/c1-21(2)16-26(28(35)19-34-15-14-31-25-13-9-8-12-24(25)18-34)32-29(36)27(17-22(3)4)33-30(37)38-20-23-10-6-5-7-11-23/h5-13,21-22,26-27,31H,14-20H2,1-4H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
InChIKeyMBUPHKQJQQWJNV-SVBPBHIXSA-N
MW522.69 g/mol
LogP4.36
Rot. Bonds12

About 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

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 (PubChem CID 10142867) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID10142867
Molecular FormulaC30H42N4O4
Molecular Weight522.69 g/mol
Exact Mass522.32
IUPAC Namebenzyl 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
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CN1CCNc2ccccc2C1
InChIInChI=1S/C30H42N4O4/c1-21(2)16-26(28(35)19-34-15-14-31-25-13-9-8-12-24(25)18-34)32-29(36)27(17-22(3)4)33-30(37)38-20-23-10-6-5-7-11-23/h5-13,21-22,26-27,31H,14-20H2,1-4H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
InChIKeyMBUPHKQJQQWJNV-SVBPBHIXSA-N
XLogP4.36
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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)-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
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
(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
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methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 11027472

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CN1CCNc2ccccc2C1.
What is the InChIKey of 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?
The InChIKey is MBUPHKQJQQWJNV-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-21(2)16-26(28(35)19-34-15-14-31-25-13-9-8-12-24(25)18-34)32-29(36)27(17-22(3)4)33-30(37)38-20-23-10-6-5-7-11-23/h5-13,21-22,26-27,31H,14-20H2,1-4H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 522.69 g/mol, XLogP of 4.36, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10142867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).