(2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

C46H60F2N8O4 — CID 139403565

IUPAC(2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C2CCC(C2)[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C3CCC(C3)N2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
InChIInChI=1S/C46H60F2N8O4/c1-7-35(53-43(57)23(3)49-5)45(59)55-29-13-9-25(17-29)39(55)21-33-31-15-11-27(47)19-37(31)51-41(33)42-34(32-16-12-28(48)20-38(32)52-42)22-40-26-10-14-30(18-26)56(40)46(60)36(8-2)54-44(58)24(4)50-6/h11-12,15-16,19-20,23-26,29-30,35-36,39-40,49-52H,7-10,13-14,17-18,21-22H2,1-6H3,(H,53,57)(H,54,58)/t23-,24-,25?,26?,29?,30?,35-,36-,39+,40+/m0/s1
InChIKeyISCQUTHUISZQNK-XJWJVNOGSA-N
MW827.03 g/mol
LogP5.44
Rot. Bonds15

About (2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 139403565) has the molecular formula C46H60F2N8O4 and a molecular weight of 827.03 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID139403565
Molecular FormulaC46H60F2N8O4
Molecular Weight827.03 g/mol
Exact Mass826.47
IUPAC Name(2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C2CCC(C2)[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C3CCC(C3)N2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
InChIInChI=1S/C46H60F2N8O4/c1-7-35(53-43(57)23(3)49-5)45(59)55-29-13-9-25(17-29)39(55)21-33-31-15-11-27(47)19-37(31)51-41(33)42-34(32-16-12-28(48)20-38(32)52-42)22-40-26-10-14-30(18-26)56(40)46(60)36(8-2)54-44(58)24(4)50-6/h11-12,15-16,19-20,23-26,29-30,35-36,39-40,49-52H,7-10,13-14,17-18,21-22H2,1-6H3,(H,53,57)(H,54,58)/t23-,24-,25?,26?,29?,30?,35-,36-,39+,40+/m0/s1
InChIKeyISCQUTHUISZQNK-XJWJVNOGSA-N
XLogP5.44
TPSA154.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.03
LogP ≤ 55.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 139403565) is (2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C2CCC(C2)[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C3CCC(C3)N2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12.
What is the InChIKey of (2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is ISCQUTHUISZQNK-XJWJVNOGSA-N. The full InChI is InChI=1S/C46H60F2N8O4/c1-7-35(53-43(57)23(3)49-5)45(59)55-29-13-9-25(17-29)39(55)21-33-31-15-11-27(47)19-37(31)51-41(33)42-34(32-16-12-28(48)20-38(32)52-42)22-40-26-10-14-30(18-26)56(40)46(60)36(8-2)54-44(58)24(4)50-6/h11-12,15-16,19-20,23-26,29-30,35-36,39-40,49-52H,7-10,13-14,17-18,21-22H2,1-6H3,(H,53,57)(H,54,58)/t23-,24-,25?,26?,29?,30?,35-,36-,39+,40+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 827.03 g/mol, XLogP of 5.44, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(3R)-3-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 139403565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).