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

C23H33N5O5 — CID 11887592

IUPAC(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
SMILESCOCC(=O)N1CCN(C(=O)c2cccnc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIInChI=1S/C23H33N5O5/c1-33-15-20(29)28-11-10-27(23(32)17-8-5-9-25-13-17)14-19(28)22(31)26-18(21(24)30)12-16-6-3-2-4-7-16/h5,8-9,13,16,18-19H,2-4,6-7,10-12,14-15H2,1H3,(H2,24,30)(H,26,31)/t18-,19-/m0/s1
InChIKeyBOKOMZXXKMBGMI-OALUTQOASA-N
MW459.55 g/mol
LogP0.32
Rot. Bonds8

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

(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide (PubChem CID 11887592) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
PubChem CID11887592
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Name(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
SMILESCOCC(=O)N1CCN(C(=O)c2cccnc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIInChI=1S/C23H33N5O5/c1-33-15-20(29)28-11-10-27(23(32)17-8-5-9-25-13-17)14-19(28)22(31)26-18(21(24)30)12-16-6-3-2-4-7-16/h5,8-9,13,16,18-19H,2-4,6-7,10-12,14-15H2,1H3,(H2,24,30)(H,26,31)/t18-,19-/m0/s1
InChIKeyBOKOMZXXKMBGMI-OALUTQOASA-N
XLogP0.32
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2-methoxyacetyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide (CID 11887592) is (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)-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-(2-methoxyacetyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide is COCC(=O)N1CCN(C(=O)c2cccnc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide?
The InChIKey is BOKOMZXXKMBGMI-OALUTQOASA-N. The full InChI is InChI=1S/C23H33N5O5/c1-33-15-20(29)28-11-10-27(23(32)17-8-5-9-25-13-17)14-19(28)22(31)26-18(21(24)30)12-16-6-3-2-4-7-16/h5,8-9,13,16,18-19H,2-4,6-7,10-12,14-15H2,1H3,(H2,24,30)(H,26,31)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide?
(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 11887592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).