(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide

C26H44N6O4 — CID 25391103

IUPAC(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide
SMILESNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)C1CCNCC1
InChIInChI=1S/C26H44N6O4/c27-23(33)21(16-18-4-2-1-3-5-18)30-24(34)22-17-31(25(35)19-6-10-28-11-7-19)14-15-32(22)26(36)20-8-12-29-13-9-20/h18-22,28-29H,1-17H2,(H2,27,33)(H,30,34)/t21-,22+/m0/s1
InChIKeyZEAMWEDKPSSSPG-FCHUYYIVSA-N
MW504.68 g/mol
LogP-0.03
Rot. Bonds7

About (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide

(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide (PubChem CID 25391103) has the molecular formula C26H44N6O4 and a molecular weight of 504.68 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide
PubChem CID25391103
Molecular FormulaC26H44N6O4
Molecular Weight504.68 g/mol
Exact Mass504.34
IUPAC Name(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide
SMILESNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)C1CCNCC1
InChIInChI=1S/C26H44N6O4/c27-23(33)21(16-18-4-2-1-3-5-18)30-24(34)22-17-31(25(35)19-6-10-28-11-7-19)14-15-32(22)26(36)20-8-12-29-13-9-20/h18-22,28-29H,1-17H2,(H2,27,33)(H,30,34)/t21-,22+/m0/s1
InChIKeyZEAMWEDKPSSSPG-FCHUYYIVSA-N
XLogP-0.03
TPSA136.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide (CID 25391103) is (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide is NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)C1CCNCC1.
What is the InChIKey of (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is ZEAMWEDKPSSSPG-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H44N6O4/c27-23(33)21(16-18-4-2-1-3-5-18)30-24(34)22-17-31(25(35)19-6-10-28-11-7-19)14-15-32(22)26(36)20-8-12-29-13-9-20/h18-22,28-29H,1-17H2,(H2,27,33)(H,30,34)/t21-,22+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide?
(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 504.68 g/mol, XLogP of -0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(piperidine-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 25391103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).