tert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate

C25H42N4O6 — CID 15490909

IUPACtert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate
SMILESCCCC[C@H](NC(=O)C1(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CCCCC1)C(=O)C(N)=O
InChIInChI=1S/C25H42N4O6/c1-5-6-10-18(19(30)20(26)31)27-22(33)25(13-8-7-9-14-25)28-21(32)17-11-15-29(16-12-17)23(34)35-24(2,3)4/h17-18H,5-16H2,1-4H3,(H2,26,31)(H,27,33)(H,28,32)/t18-/m0/s1
InChIKeyHGZDKXHZMILDEU-SFHVURJKSA-N
MW494.63 g/mol
LogP2.18
Rot. Bonds9

About tert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 15490909) has the molecular formula C25H42N4O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is tert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate
PubChem CID15490909
Molecular FormulaC25H42N4O6
Molecular Weight494.63 g/mol
Exact Mass494.31
IUPAC Nametert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate
SMILESCCCC[C@H](NC(=O)C1(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CCCCC1)C(=O)C(N)=O
InChIInChI=1S/C25H42N4O6/c1-5-6-10-18(19(30)20(26)31)27-22(33)25(13-8-7-9-14-25)28-21(32)17-11-15-29(16-12-17)23(34)35-24(2,3)4/h17-18H,5-16H2,1-4H3,(H2,26,31)(H,27,33)(H,28,32)/t18-/m0/s1
InChIKeyHGZDKXHZMILDEU-SFHVURJKSA-N
XLogP2.18
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate (CID 15490909) is tert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate is CCCC[C@H](NC(=O)C1(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CCCCC1)C(=O)C(N)=O.
What is the InChIKey of tert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is HGZDKXHZMILDEU-SFHVURJKSA-N. The full InChI is InChI=1S/C25H42N4O6/c1-5-6-10-18(19(30)20(26)31)27-22(33)25(13-8-7-9-14-25)28-21(32)17-11-15-29(16-12-17)23(34)35-24(2,3)4/h17-18H,5-16H2,1-4H3,(H2,26,31)(H,27,33)(H,28,32)/t18-/m0/s1.
What are the key properties of tert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 494.63 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 15490909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).