benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate

C26H39N3O6 — CID 140506281

IUPACbenzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCC(C)N(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C26H39N3O6/c1-17(2)14-21(28-24(32)35-26(4,5)6)23(31)27-20-13-12-18(3)29(15-22(20)30)25(33)34-16-19-10-8-7-9-11-19/h7-11,17-18,20-21H,12-16H2,1-6H3,(H,27,31)(H,28,32)/t18?,20?,21-/m0/s1
InChIKeyCNVXGUFWSFAATI-MNLRITNHSA-N
MW489.61 g/mol
LogP3.80
Rot. Bonds7

About benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate

benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate (PubChem CID 140506281) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate
PubChem CID140506281
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Namebenzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCC(C)N(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C26H39N3O6/c1-17(2)14-21(28-24(32)35-26(4,5)6)23(31)27-20-13-12-18(3)29(15-22(20)30)25(33)34-16-19-10-8-7-9-11-19/h7-11,17-18,20-21H,12-16H2,1-6H3,(H,27,31)(H,28,32)/t18?,20?,21-/m0/s1
InChIKeyCNVXGUFWSFAATI-MNLRITNHSA-N
XLogP3.80
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate?
The IUPAC name of benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate (CID 140506281) is benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate.
What is the SMILES notation for benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate?
The canonical SMILES for benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCC(C)N(C(=O)OCc2ccccc2)CC1=O.
What is the InChIKey of benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate?
The InChIKey is CNVXGUFWSFAATI-MNLRITNHSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-17(2)14-21(28-24(32)35-26(4,5)6)23(31)27-20-13-12-18(3)29(15-22(20)30)25(33)34-16-19-10-8-7-9-11-19/h7-11,17-18,20-21H,12-16H2,1-6H3,(H,27,31)(H,28,32)/t18?,20?,21-/m0/s1.
What are the key properties of benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate?
benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate has a molecular weight of 489.61 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate is sourced from PubChem (CID 140506281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).