methyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate

C26H38N4O5 — CID 11865555

IUPACmethyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(C)=O
InChIInChI=1S/C26H38N4O5/c1-18(31)30-15-14-29(25(33)20-10-12-21(13-11-20)28(2)3)17-23(30)24(32)27-22(26(34)35-4)16-19-8-6-5-7-9-19/h10-13,19,22-23H,5-9,14-17H2,1-4H3,(H,27,32)/t22-,23-/m0/s1
InChIKeyHBEUUKOTKBTDDO-GOTSBHOMSA-N
MW486.61 g/mol
LogP2.05
Rot. Bonds7

About methyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate

methyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate (PubChem CID 11865555) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate
PubChem CID11865555
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Namemethyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(C)=O
InChIInChI=1S/C26H38N4O5/c1-18(31)30-15-14-29(25(33)20-10-12-21(13-11-20)28(2)3)17-23(30)24(32)27-22(26(34)35-4)16-19-8-6-5-7-9-19/h10-13,19,22-23H,5-9,14-17H2,1-4H3,(H,27,32)/t22-,23-/m0/s1
InChIKeyHBEUUKOTKBTDDO-GOTSBHOMSA-N
XLogP2.05
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate (CID 11865555) is methyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate is COC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate?
The InChIKey is HBEUUKOTKBTDDO-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-18(31)30-15-14-29(25(33)20-10-12-21(13-11-20)28(2)3)17-23(30)24(32)27-22(26(34)35-4)16-19-8-6-5-7-9-19/h10-13,19,22-23H,5-9,14-17H2,1-4H3,(H,27,32)/t22-,23-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate?
methyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate has a molecular weight of 486.61 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate is sourced from PubChem (CID 11865555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).