4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid

C45H52N8O6 — CID 10440356

IUPAC4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid
SMILESNC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)NC2(C(=O)O)CCNCC2)CCNCC1
InChIInChI=1S/C45H52N8O6/c46-44(17-21-47-22-18-44)42(57)52-36(25-29-9-2-1-3-10-29)39(54)50-37(27-32-28-49-35-16-7-6-15-34(32)35)40(55)51-38(26-31-13-8-12-30-11-4-5-14-33(30)31)41(56)53-45(43(58)59)19-23-48-24-20-45/h1-16,28,36-38,47-49H,17-27,46H2,(H,50,54)(H,51,55)(H,52,57)(H,53,56)(H,58,59)/t36-,37+,38+/m0/s1
InChIKeyFQXLEFZFDODQIX-YXWIYCFASA-N
MW800.96 g/mol
LogP2.21
Rot. Bonds15

About 4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid

4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid (PubChem CID 10440356) has the molecular formula C45H52N8O6 and a molecular weight of 800.96 g/mol. Its IUPAC name is 4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid
PubChem CID10440356
Molecular FormulaC45H52N8O6
Molecular Weight800.96 g/mol
Exact Mass800.40
IUPAC Name4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid
SMILESNC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)NC2(C(=O)O)CCNCC2)CCNCC1
InChIInChI=1S/C45H52N8O6/c46-44(17-21-47-22-18-44)42(57)52-36(25-29-9-2-1-3-10-29)39(54)50-37(27-32-28-49-35-16-7-6-15-34(32)35)40(55)51-38(26-31-13-8-12-30-11-4-5-14-33(30)31)41(56)53-45(43(58)59)19-23-48-24-20-45/h1-16,28,36-38,47-49H,17-27,46H2,(H,50,54)(H,51,55)(H,52,57)(H,53,56)(H,58,59)/t36-,37+,38+/m0/s1
InChIKeyFQXLEFZFDODQIX-YXWIYCFASA-N
XLogP2.21
TPSA219.57 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.96
LogP ≤ 52.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze 4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid with MolForge

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Related Compounds

4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
CID 53482993
N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide
CID 10984260
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 65465990
4-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 53482969
1-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 10282106
4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-2-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide
CID 25185047
4-[[(2S)-2-[[(2R)-2-[[(2R)-2-(3-aminopropanoylamino)-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
CID 171919013
4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
CID 171919014
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949098
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18231728
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949498
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18221172

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid?
The IUPAC name of 4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid (CID 10440356) is 4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid is NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)NC2(C(=O)O)CCNCC2)CCNCC1.
What is the InChIKey of 4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid?
The InChIKey is FQXLEFZFDODQIX-YXWIYCFASA-N. The full InChI is InChI=1S/C45H52N8O6/c46-44(17-21-47-22-18-44)42(57)52-36(25-29-9-2-1-3-10-29)39(54)50-37(27-32-28-49-35-16-7-6-15-34(32)35)40(55)51-38(26-31-13-8-12-30-11-4-5-14-33(30)31)41(56)53-45(43(58)59)19-23-48-24-20-45/h1-16,28,36-38,47-49H,17-27,46H2,(H,50,54)(H,51,55)(H,52,57)(H,53,56)(H,58,59)/t36-,37+,38+/m0/s1.
What are the key properties of 4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid?
4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid has a molecular weight of 800.96 g/mol, XLogP of 2.21, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]piperidine-4-carboxylic acid is sourced from PubChem (CID 10440356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).