(2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C57H86N8O6 — CID 86294565

IUPAC(2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESC=C/C=C\c1c(C[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)cn(CCOCCOCCn2cc(C[C@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)c3ccccc32)c1C
InChIInChI=1S/C57H86N8O6/c1-7-8-25-49-42(4)62(38-45(49)36-47-23-17-28-64(47)56(68)52(43-19-11-9-12-20-43)60-54(66)40(2)58-5)30-32-70-34-35-71-33-31-63-39-46(50-26-15-16-27-51(50)63)37-48-24-18-29-65(48)57(69)53(44-21-13-10-14-22-44)61-55(67)41(3)59-6/h7-8,15-16,25-27,38-41,43-44,47-48,52-53,58-59H,1,9-14,17-24,28-37H2,2-6H3,(H,60,66)(H,61,67)/b25-8-/t40-,41-,47+,48+,52-,53-/m0/s1
InChIKeyNCRUKPQGNPJWJI-DNMARRCESA-N
MW979.36 g/mol
LogP7.10
Rot. Bonds25

About (2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 86294565) has the molecular formula C57H86N8O6 and a molecular weight of 979.36 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID86294565
Molecular FormulaC57H86N8O6
Molecular Weight979.36 g/mol
Exact Mass978.67
IUPAC Name(2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESC=C/C=C\c1c(C[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)cn(CCOCCOCCn2cc(C[C@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)c3ccccc32)c1C
InChIInChI=1S/C57H86N8O6/c1-7-8-25-49-42(4)62(38-45(49)36-47-23-17-28-64(47)56(68)52(43-19-11-9-12-20-43)60-54(66)40(2)58-5)30-32-70-34-35-71-33-31-63-39-46(50-26-15-16-27-51(50)63)37-48-24-18-29-65(48)57(69)53(44-21-13-10-14-22-44)61-55(67)41(3)59-6/h7-8,15-16,25-27,38-41,43-44,47-48,52-53,58-59H,1,9-14,17-24,28-37H2,2-6H3,(H,60,66)(H,61,67)/b25-8-/t40-,41-,47+,48+,52-,53-/m0/s1
InChIKeyNCRUKPQGNPJWJI-DNMARRCESA-N
XLogP7.10
TPSA151.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.36
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 86294565) is (2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is C=C/C=C\c1c(C[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)cn(CCOCCOCCn2cc(C[C@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)c3ccccc32)c1C.
What is the InChIKey of (2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is NCRUKPQGNPJWJI-DNMARRCESA-N. The full InChI is InChI=1S/C57H86N8O6/c1-7-8-25-49-42(4)62(38-45(49)36-47-23-17-28-64(47)56(68)52(43-19-11-9-12-20-43)60-54(66)40(2)58-5)30-32-70-34-35-71-33-31-63-39-46(50-26-15-16-27-51(50)63)37-48-24-18-29-65(48)57(69)53(44-21-13-10-14-22-44)61-55(67)41(3)59-6/h7-8,15-16,25-27,38-41,43-44,47-48,52-53,58-59H,1,9-14,17-24,28-37H2,2-6H3,(H,60,66)(H,61,67)/b25-8-/t40-,41-,47+,48+,52-,53-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 979.36 g/mol, XLogP of 7.10, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2R)-2-[[4-[(1Z)-buta-1,3-dienyl]-1-[2-[2-[2-[3-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethoxy]ethyl]-5-methylpyrrol-3-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 86294565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).