benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate

C45H70N6O10 — CID 159298637

IUPACbenzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate
SMILESCC(C)C[C@H](N)C(=O)NC1CCCN(C(=O)OCc2ccccc2)CC1O.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCCN(C(=O)OCc2ccccc2)CC1O
InChIInChI=1S/C25H39N3O6.C20H31N3O4/c1-17(2)14-20(27-23(31)34-25(3,4)5)22(30)26-19-12-9-13-28(15-21(19)29)24(32)33-16-18-10-7-6-8-11-18;1-14(2)11-16(21)19(25)22-17-9-6-10-23(12-18(17)24)20(26)27-13-15-7-4-3-5-8-15/h6-8,10-11,17,19-21,29H,9,12-16H2,1-5H3,(H,26,30)(H,27,31);3-5,7-8,14,16-18,24H,6,9-13,21H2,1-2H3,(H,22,25)/t19?,20-,21?;16-,17?,18?/m00/s1
InChIKeyLBAXGXMGCCHFQG-HKKKILLISA-N
MW855.09 g/mol
LogP4.84
Rot. Bonds13

About benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate

benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate (PubChem CID 159298637) has the molecular formula C45H70N6O10 and a molecular weight of 855.09 g/mol. Its IUPAC name is benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate
PubChem CID159298637
Molecular FormulaC45H70N6O10
Molecular Weight855.09 g/mol
Exact Mass854.52
IUPAC Namebenzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate
SMILESCC(C)C[C@H](N)C(=O)NC1CCCN(C(=O)OCc2ccccc2)CC1O.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCCN(C(=O)OCc2ccccc2)CC1O
InChIInChI=1S/C25H39N3O6.C20H31N3O4/c1-17(2)14-20(27-23(31)34-25(3,4)5)22(30)26-19-12-9-13-28(15-21(19)29)24(32)33-16-18-10-7-6-8-11-18;1-14(2)11-16(21)19(25)22-17-9-6-10-23(12-18(17)24)20(26)27-13-15-7-4-3-5-8-15/h6-8,10-11,17,19-21,29H,9,12-16H2,1-5H3,(H,26,30)(H,27,31);3-5,7-8,14,16-18,24H,6,9-13,21H2,1-2H3,(H,22,25)/t19?,20-,21?;16-,17?,18?/m00/s1
InChIKeyLBAXGXMGCCHFQG-HKKKILLISA-N
XLogP4.84
TPSA222.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.09
LogP ≤ 54.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate
CID 54099227
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
benzyl N-[(2S)-1-[3-hydroxy-4-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57011460
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
(2S)-2-amino-N-(1-benzyl-3-hydroxyazepan-4-yl)-4-methylpentanamide
CID 69145893
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate
CID 140506281
2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate
CID 69476990
tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10791044
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide
CID 86690186
tert-butyl N-[1-[(1-benzylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18717996

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate?
The IUPAC name of benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate (CID 159298637) is benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate?
The canonical SMILES for benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate is CC(C)C[C@H](N)C(=O)NC1CCCN(C(=O)OCc2ccccc2)CC1O.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCCN(C(=O)OCc2ccccc2)CC1O.
What is the InChIKey of benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate?
The InChIKey is LBAXGXMGCCHFQG-HKKKILLISA-N. The full InChI is InChI=1S/C25H39N3O6.C20H31N3O4/c1-17(2)14-20(27-23(31)34-25(3,4)5)22(30)26-19-12-9-13-28(15-21(19)29)24(32)33-16-18-10-7-6-8-11-18;1-14(2)11-16(21)19(25)22-17-9-6-10-23(12-18(17)24)20(26)27-13-15-7-4-3-5-8-15/h6-8,10-11,17,19-21,29H,9,12-16H2,1-5H3,(H,26,30)(H,27,31);3-5,7-8,14,16-18,24H,6,9-13,21H2,1-2H3,(H,22,25)/t19?,20-,21?;16-,17?,18?/m00/s1.
What are the key properties of benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate?
benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate has a molecular weight of 855.09 g/mol, XLogP of 4.84, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate is sourced from PubChem (CID 159298637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).