(2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

C46H60F4N8O4 — CID 139403588

IUPAC(2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)[nH]c2cc(F)ccc12
InChIInChI=1S/C46H60F4N8O4/c1-6-37(55-43(59)24(2)51-4)45(61)57-22-29(49)16-31(57)20-35-33-14-12-27(47)18-38(33)53-41(35)42-36(34-15-13-28(48)19-39(34)54-42)21-32-17-30(50)23-58(32)46(62)40(26-10-8-7-9-11-26)56-44(60)25(3)52-5/h12-15,18-19,24-26,29-32,37,40,51-54H,6-11,16-17,20-23H2,1-5H3,(H,55,59)(H,56,60)/t24-,25-,29-,30-,31-,32-,37-,40-/m0/s1
InChIKeyBRIOYSKDQGKIGV-MJKNCNNASA-N
MW865.03 g/mol
LogP5.73
Rot. Bonds15

About (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 139403588) has the molecular formula C46H60F4N8O4 and a molecular weight of 865.03 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID139403588
Molecular FormulaC46H60F4N8O4
Molecular Weight865.03 g/mol
Exact Mass864.47
IUPAC Name(2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)[nH]c2cc(F)ccc12
InChIInChI=1S/C46H60F4N8O4/c1-6-37(55-43(59)24(2)51-4)45(61)57-22-29(49)16-31(57)20-35-33-14-12-27(47)18-38(33)53-41(35)42-36(34-15-13-28(48)19-39(34)54-42)21-32-17-30(50)23-58(32)46(62)40(26-10-8-7-9-11-26)56-44(60)25(3)52-5/h12-15,18-19,24-26,29-32,37,40,51-54H,6-11,16-17,20-23H2,1-5H3,(H,55,59)(H,56,60)/t24-,25-,29-,30-,31-,32-,37-,40-/m0/s1
InChIKeyBRIOYSKDQGKIGV-MJKNCNNASA-N
XLogP5.73
TPSA154.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.03
LogP ≤ 55.73
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-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-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-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 139403588) is (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)[nH]c2cc(F)ccc12.
What is the InChIKey of (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is BRIOYSKDQGKIGV-MJKNCNNASA-N. The full InChI is InChI=1S/C46H60F4N8O4/c1-6-37(55-43(59)24(2)51-4)45(61)57-22-29(49)16-31(57)20-35-33-14-12-27(47)18-38(33)53-41(35)42-36(34-15-13-28(48)19-39(34)54-42)21-32-17-30(50)23-58(32)46(62)40(26-10-8-7-9-11-26)56-44(60)25(3)52-5/h12-15,18-19,24-26,29-32,37,40,51-54H,6-11,16-17,20-23H2,1-5H3,(H,55,59)(H,56,60)/t24-,25-,29-,30-,31-,32-,37-,40-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 865.03 g/mol, XLogP of 5.73, 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-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 139403588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).