(3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide

C24H42N6O4 — CID 7164966

IUPAC(3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)C2CCNCC2)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1
InChIInChI=1S/C24H42N6O4/c1-16(2)27-24(34)29-12-13-30(23(33)18-8-10-26-11-9-18)20(15-29)22(32)28-19(21(25)31)14-17-6-4-3-5-7-17/h16-20,26H,3-15H2,1-2H3,(H2,25,31)(H,27,34)(H,28,32)/t19-,20+/m0/s1
InChIKeyYETJVXONDYLDRQ-VQTJNVASSA-N
MW478.64 g/mol
LogP0.56
Rot. Bonds7

About (3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide

(3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide (PubChem CID 7164966) has the molecular formula C24H42N6O4 and a molecular weight of 478.64 g/mol. Its IUPAC name is (3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
PubChem CID7164966
Molecular FormulaC24H42N6O4
Molecular Weight478.64 g/mol
Exact Mass478.33
IUPAC Name(3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)C2CCNCC2)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1
InChIInChI=1S/C24H42N6O4/c1-16(2)27-24(34)29-12-13-30(23(33)18-8-10-26-11-9-18)20(15-29)22(32)28-19(21(25)31)14-17-6-4-3-5-7-17/h16-20,26H,3-15H2,1-2H3,(H2,25,31)(H,27,34)(H,28,32)/t19-,20+/m0/s1
InChIKeyYETJVXONDYLDRQ-VQTJNVASSA-N
XLogP0.56
TPSA136.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide?
The IUPAC name of (3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide (CID 7164966) is (3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide?
The canonical SMILES for (3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide is CC(C)NC(=O)N1CCN(C(=O)C2CCNCC2)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1.
What is the InChIKey of (3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide?
The InChIKey is YETJVXONDYLDRQ-VQTJNVASSA-N. The full InChI is InChI=1S/C24H42N6O4/c1-16(2)27-24(34)29-12-13-30(23(33)18-8-10-26-11-9-18)20(15-29)22(32)28-19(21(25)31)14-17-6-4-3-5-7-17/h16-20,26H,3-15H2,1-2H3,(H2,25,31)(H,27,34)(H,28,32)/t19-,20+/m0/s1.
What are the key properties of (3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide?
(3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide has a molecular weight of 478.64 g/mol, XLogP of 0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 7164966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).