benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate

C21H28N2O6 — CID 130398412

IUPACbenzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate
SMILESCC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(C)=O)C(C)=O
InChIInChI=1S/C21H28N2O6/c1-14(24)9-10-18(15(2)25)22-20(27)12-11-19(16(3)26)23-21(28)29-13-17-7-5-4-6-8-17/h4-8,18-19H,9-13H2,1-3H3,(H,22,27)(H,23,28)/t18-,19-/m0/s1
InChIKeyOGDKXWQXSKWFPH-OALUTQOASA-N
MW404.46 g/mol
LogP2.09
Rot. Bonds12

About benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate

benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate (PubChem CID 130398412) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate
PubChem CID130398412
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Namebenzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate
SMILESCC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(C)=O)C(C)=O
InChIInChI=1S/C21H28N2O6/c1-14(24)9-10-18(15(2)25)22-20(27)12-11-19(16(3)26)23-21(28)29-13-17-7-5-4-6-8-17/h4-8,18-19H,9-13H2,1-3H3,(H,22,27)(H,23,28)/t18-,19-/m0/s1
InChIKeyOGDKXWQXSKWFPH-OALUTQOASA-N
XLogP2.09
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate with MolForge

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Related Compounds

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CID 159828634
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
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3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate (CID 130398412) is benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate is CC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(C)=O)C(C)=O.
What is the InChIKey of benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate?
The InChIKey is OGDKXWQXSKWFPH-OALUTQOASA-N. The full InChI is InChI=1S/C21H28N2O6/c1-14(24)9-10-18(15(2)25)22-20(27)12-11-19(16(3)26)23-21(28)29-13-17-7-5-4-6-8-17/h4-8,18-19H,9-13H2,1-3H3,(H,22,27)(H,23,28)/t18-,19-/m0/s1.
What are the key properties of benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate?
benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate has a molecular weight of 404.46 g/mol, XLogP of 2.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate is sourced from PubChem (CID 130398412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).