1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid

C43H50N6O4 — CID 67517068

IUPAC1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid
SMILESCN(CCN1CCCCC1C(=O)O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C43H50N6O4/c1-47(25-26-49-24-8-5-17-40(49)43(52)53)33-14-9-13-31(27-33)41(50)46-38-19-18-34(48-22-6-2-7-23-48)29-36(38)39-28-32(20-21-44-39)42(51)45-37-16-10-12-30-11-3-4-15-35(30)37/h3-4,9,11,13-15,18-21,27-29,37,40H,2,5-8,10,12,16-17,22-26H2,1H3,(H,45,51)(H,46,50)(H,52,53)/t37-,40?/m0/s1
InChIKeySYCNIVHVTJTYNQ-KBTFQXLDSA-N
MW714.91 g/mol
LogP7.17
Rot. Bonds11

About 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid

1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid (PubChem CID 67517068) has the molecular formula C43H50N6O4 and a molecular weight of 714.91 g/mol. Its IUPAC name is 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid
PubChem CID67517068
Molecular FormulaC43H50N6O4
Molecular Weight714.91 g/mol
Exact Mass714.39
IUPAC Name1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid
SMILESCN(CCN1CCCCC1C(=O)O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C43H50N6O4/c1-47(25-26-49-24-8-5-17-40(49)43(52)53)33-14-9-13-31(27-33)41(50)46-38-19-18-34(48-22-6-2-7-23-48)29-36(38)39-28-32(20-21-44-39)42(51)45-37-16-10-12-30-11-3-4-15-35(30)37/h3-4,9,11,13-15,18-21,27-29,37,40H,2,5-8,10,12,16-17,22-26H2,1H3,(H,45,51)(H,46,50)(H,52,53)/t37-,40?/m0/s1
InChIKeySYCNIVHVTJTYNQ-KBTFQXLDSA-N
XLogP7.17
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.91
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid (CID 67517068) is 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid is CN(CCN1CCCCC1C(=O)O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.
What is the InChIKey of 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid?
The InChIKey is SYCNIVHVTJTYNQ-KBTFQXLDSA-N. The full InChI is InChI=1S/C43H50N6O4/c1-47(25-26-49-24-8-5-17-40(49)43(52)53)33-14-9-13-31(27-33)41(50)46-38-19-18-34(48-22-6-2-7-23-48)29-36(38)39-28-32(20-21-44-39)42(51)45-37-16-10-12-30-11-3-4-15-35(30)37/h3-4,9,11,13-15,18-21,27-29,37,40H,2,5-8,10,12,16-17,22-26H2,1H3,(H,45,51)(H,46,50)(H,52,53)/t37-,40?/m0/s1.
What are the key properties of 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid?
1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid has a molecular weight of 714.91 g/mol, XLogP of 7.17, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 67517068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).