1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid

C41H56N6O7 — CID 164604415

IUPAC1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid
SMILESC[C@@H](OCC1CCCCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C41H56N6O7/c1-27(54-23-29-14-8-5-9-15-29)34(38(51)47-17-11-10-16-33(47)39(52)53)43-35(48)32-22-44(24-41(32)25-45(26-41)37(50)31-18-40(31,2)3)36(49)30-19-42-46(21-30)20-28-12-6-4-7-13-28/h4,6-7,12-13,19,21,27,29,31-34H,5,8-11,14-18,20,22-26H2,1-3H3,(H,43,48)(H,52,53)/t27-,31-,32+,33?,34+/m1/s1
InChIKeyPLOXJCBWJMTWTL-DSRAMSOTSA-N
MW744.93 g/mol
LogP3.81
Rot. Bonds12

About 1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid

1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid (PubChem CID 164604415) has the molecular formula C41H56N6O7 and a molecular weight of 744.93 g/mol. Its IUPAC name is 1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid
PubChem CID164604415
Molecular FormulaC41H56N6O7
Molecular Weight744.93 g/mol
Exact Mass744.42
IUPAC Name1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid
SMILESC[C@@H](OCC1CCCCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C41H56N6O7/c1-27(54-23-29-14-8-5-9-15-29)34(38(51)47-17-11-10-16-33(47)39(52)53)43-35(48)32-22-44(24-41(32)25-45(26-41)37(50)31-18-40(31,2)3)36(49)30-19-42-46(21-30)20-28-12-6-4-7-13-28/h4,6-7,12-13,19,21,27,29,31-34H,5,8-11,14-18,20,22-26H2,1-3H3,(H,43,48)(H,52,53)/t27-,31-,32+,33?,34+/m1/s1
InChIKeyPLOXJCBWJMTWTL-DSRAMSOTSA-N
XLogP3.81
TPSA154.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.93
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid (CID 164604415) is 1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid is C[C@@H](OCC1CCCCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid?
The InChIKey is PLOXJCBWJMTWTL-DSRAMSOTSA-N. The full InChI is InChI=1S/C41H56N6O7/c1-27(54-23-29-14-8-5-9-15-29)34(38(51)47-17-11-10-16-33(47)39(52)53)43-35(48)32-22-44(24-41(32)25-45(26-41)37(50)31-18-40(31,2)3)36(49)30-19-42-46(21-30)20-28-12-6-4-7-13-28/h4,6-7,12-13,19,21,27,29,31-34H,5,8-11,14-18,20,22-26H2,1-3H3,(H,43,48)(H,52,53)/t27-,31-,32+,33?,34+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid?
1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid has a molecular weight of 744.93 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 164604415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).