3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C51H53F3N6O8 — CID 86709213

IUPAC3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCNC(=O)c1cccc2c1ccn2Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C51H53F3N6O8/c52-51(53,54)39-10-5-7-35(30-39)33-57-48(63)38-15-18-55-45(31-38)43-32-40(59-20-2-1-3-21-59)13-14-44(43)58-49(64)37-9-4-8-36(29-37)34-60-22-16-41-42(11-6-12-46(41)60)50(65)56-19-24-67-26-28-68-27-25-66-23-17-47(61)62/h4-16,18,22,29-32H,1-3,17,19-21,23-28,33-34H2,(H,56,65)(H,57,63)(H,58,64)(H,61,62)
InChIKeyDPCOEAYPJUJHFT-UHFFFAOYSA-N
MW935.01 g/mol
LogP8.20
Rot. Bonds22

About 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 86709213) has the molecular formula C51H53F3N6O8 and a molecular weight of 935.01 g/mol. Its IUPAC name is 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID86709213
Molecular FormulaC51H53F3N6O8
Molecular Weight935.01 g/mol
Exact Mass934.39
IUPAC Name3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCNC(=O)c1cccc2c1ccn2Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C51H53F3N6O8/c52-51(53,54)39-10-5-7-35(30-39)33-57-48(63)38-15-18-55-45(31-38)43-32-40(59-20-2-1-3-21-59)13-14-44(43)58-49(64)37-9-4-8-36(29-37)34-60-22-16-41-42(11-6-12-46(41)60)50(65)56-19-24-67-26-28-68-27-25-66-23-17-47(61)62/h4-16,18,22,29-32H,1-3,17,19-21,23-28,33-34H2,(H,56,65)(H,57,63)(H,58,64)(H,61,62)
InChIKeyDPCOEAYPJUJHFT-UHFFFAOYSA-N
XLogP8.20
TPSA173.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.01
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[[4-(Diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 89936935
4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
CID 24881686
4-fluoro-N-[3-[1-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
CID 24882268
N-methyl-4-[5-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]indol-1-yl]pyridine-2-carboxamide
CID 162666689
N-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide
CID 46224171
1-N,2-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-morpholin-4-ylpropyl)benzene-1,2-dicarboxamide
CID 10123093
2-N,3-N-bis[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-N,3-N-bis(3-morpholin-4-ylpropyl)naphthalene-2,3-dicarboxamide
CID 10190850
3-(1H-indol-3-yl)-N-[[3-[3-[4-(3-piperidin-4-ylpropyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-N-(2-pyridin-4-ylethyl)propanamide;2,2,2-trifluoroacetic acid
CID 21987305
3-(1H-indol-3-yl)-N-(3-phenylpropyl)-N-[[3-[3-[4-(3-piperidin-4-ylpropyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid
CID 21987368
(2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide
CID 53242114
[4-[5-(Aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone
CID 53258508
(2S)-2-amino-N-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-3-methylbutanamide
CID 53260302

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 86709213) is 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCNC(=O)c1cccc2c1ccn2Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is DPCOEAYPJUJHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53F3N6O8/c52-51(53,54)39-10-5-7-35(30-39)33-57-48(63)38-15-18-55-45(31-38)43-32-40(59-20-2-1-3-21-59)13-14-44(43)58-49(64)37-9-4-8-36(29-37)34-60-22-16-41-42(11-6-12-46(41)60)50(65)56-19-24-67-26-28-68-27-25-66-23-17-47(61)62/h4-16,18,22,29-32H,1-3,17,19-21,23-28,33-34H2,(H,56,65)(H,57,63)(H,58,64)(H,61,62).
What are the key properties of 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 935.01 g/mol, XLogP of 8.20, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 86709213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).