(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide

C27H39N5O4 — CID 7164908

IUPAC(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
SMILESNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C27H39N5O4/c28-24(33)22(16-19-8-3-1-4-9-19)30-25(34)23-18-31(26(35)21-12-7-13-29-17-21)14-15-32(23)27(36)20-10-5-2-6-11-20/h7,12-13,17,19-20,22-23H,1-6,8-11,14-16,18H2,(H2,28,33)(H,30,34)/t22-,23-/m0/s1
InChIKeyMKSLUOVISRVMFJ-GOTSBHOMSA-N
MW497.64 g/mol
LogP2.26
Rot. Bonds7

About (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide

(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide (PubChem CID 7164908) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
PubChem CID7164908
Molecular FormulaC27H39N5O4
Molecular Weight497.64 g/mol
Exact Mass497.30
IUPAC Name(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
SMILESNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C27H39N5O4/c28-24(33)22(16-19-8-3-1-4-9-19)30-25(34)23-18-31(26(35)21-12-7-13-29-17-21)14-15-32(23)27(36)20-10-5-2-6-11-20/h7,12-13,17,19-20,22-23H,1-6,8-11,14-16,18H2,(H2,28,33)(H,30,34)/t22-,23-/m0/s1
InChIKeyMKSLUOVISRVMFJ-GOTSBHOMSA-N
XLogP2.26
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide (CID 7164908) is (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide is NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C(=O)C1CCCCC1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide?
The InChIKey is MKSLUOVISRVMFJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H39N5O4/c28-24(33)22(16-19-8-3-1-4-9-19)30-25(34)23-18-31(26(35)21-12-7-13-29-17-21)14-15-32(23)27(36)20-10-5-2-6-11-20/h7,12-13,17,19-20,22-23H,1-6,8-11,14-16,18H2,(H2,28,33)(H,30,34)/t22-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide?
(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 7164908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).