N-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C50H66F4N8O4 — CID 139403591

IUPACN-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(F)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CC(F)CN2C(=O)C(NC(=O)C(C)NC)C2CCCCC2)[nH]c2cc(F)ccc12)C1CCCCC1
InChIInChI=1S/C50H66F4N8O4/c1-27(55-3)47(63)59-43(29-11-7-5-8-12-29)49(65)61-25-33(53)19-35(61)23-39-37-17-15-31(51)21-41(37)57-45(39)46-40(38-18-16-32(52)22-42(38)58-46)24-36-20-34(54)26-62(36)50(66)44(30-13-9-6-10-14-30)60-48(64)28(2)56-4/h15-18,21-22,27-30,33-36,43-44,55-58H,5-14,19-20,23-26H2,1-4H3,(H,59,63)(H,60,64)
InChIKeyFWOZAKJAPQRYIF-UHFFFAOYSA-N
MW919.12 g/mol
LogP6.90
Rot. Bonds15

About N-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

N-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 139403591) has the molecular formula C50H66F4N8O4 and a molecular weight of 919.12 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID139403591
Molecular FormulaC50H66F4N8O4
Molecular Weight919.12 g/mol
Exact Mass918.51
IUPAC NameN-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(F)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CC(F)CN2C(=O)C(NC(=O)C(C)NC)C2CCCCC2)[nH]c2cc(F)ccc12)C1CCCCC1
InChIInChI=1S/C50H66F4N8O4/c1-27(55-3)47(63)59-43(29-11-7-5-8-12-29)49(65)61-25-33(53)19-35(61)23-39-37-17-15-31(51)21-41(37)57-45(39)46-40(38-18-16-32(52)22-42(38)58-46)24-36-20-34(54)26-62(36)50(66)44(30-13-9-6-10-14-30)60-48(64)28(2)56-4/h15-18,21-22,27-30,33-36,43-44,55-58H,5-14,19-20,23-26H2,1-4H3,(H,59,63)(H,60,64)
InChIKeyFWOZAKJAPQRYIF-UHFFFAOYSA-N
XLogP6.90
TPSA154.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.12
LogP ≤ 56.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 139403591) is N-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CC(F)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CC(F)CN2C(=O)C(NC(=O)C(C)NC)C2CCCCC2)[nH]c2cc(F)ccc12)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is FWOZAKJAPQRYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66F4N8O4/c1-27(55-3)47(63)59-43(29-11-7-5-8-12-29)49(65)61-25-33(53)19-35(61)23-39-37-17-15-31(51)21-41(37)57-45(39)46-40(38-18-16-32(52)22-42(38)58-46)24-36-20-34(54)26-62(36)50(66)44(30-13-9-6-10-14-30)60-48(64)28(2)56-4/h15-18,21-22,27-30,33-36,43-44,55-58H,5-14,19-20,23-26H2,1-4H3,(H,59,63)(H,60,64).
What are the key properties of N-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
N-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 919.12 g/mol, XLogP of 6.90, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-[2-[[2-[3-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 139403591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).