N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide

C57H71F3N10O7 — CID 146440918

About N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide

N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide (PubChem CID 146440918) has the molecular formula C57H71F3N10O7 and a molecular weight of 1065.25 g/mol. Its IUPAC name is N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide
• PubChem CID: 146440918
• Molecular Formula: C57H71F3N10O7
• Molecular Weight: 1065.25 g/mol
• Exact Mass: 1064.55
• IUPAC Name: N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)C3(C)c4ccc(Cc5ccc(F)cc5)cc4NC3C(=O)CN3C[C@@H](C)NC[C@@H]3CN3CCOC[C@H]3C)cc2[C@H]1C(=O)Nc1c(F)cccc1F
• InChI: InChI=1S/C57H71F3N10O7/c1-8-32(2)49(66-53(73)35(5)61-7)55(75)70-28-38-15-18-40(24-42(38)51(70)54(74)67-50-44(59)10-9-11-45(50)60)64-48(72)26-63-56(76)57(6)43-19-14-37(22-36-12-16-39(58)17-13-36)23-46(43)65-52(57)47(71)30-69-27-33(3)62-25-41(69)29-68-20-21-77-31-34(68)4/h9-19,23-24,32-35,41,49,51-52,61-62,65H,8,20-22,25-31H2,1-7H3,(H,63,76)(H,64,72)(H,66,73)(H,67,74)/t32-,33+,34+,35-,41+,49-,51-,52?,57?/m0/s1
• InChIKey: QUBGVAJACGPNQT-GNASIVTISA-N
• XLogP: 4.61
• TPSA: 205.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.25
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide?

The IUPAC name of N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide (CID 146440918) is N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide.

What is the SMILES notation for N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide?

The canonical SMILES for N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)C3(C)c4ccc(Cc5ccc(F)cc5)cc4NC3C(=O)CN3C[C@@H](C)NC[C@@H]3CN3CCOC[C@H]3C)cc2[C@H]1C(=O)Nc1c(F)cccc1F.

What is the InChIKey of N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide?

The InChIKey is QUBGVAJACGPNQT-GNASIVTISA-N. The full InChI is InChI=1S/C57H71F3N10O7/c1-8-32(2)49(66-53(73)35(5)61-7)55(75)70-28-38-15-18-40(24-42(38)51(70)54(74)67-50-44(59)10-9-11-45(50)60)64-48(72)26-63-56(76)57(6)43-19-14-37(22-36-12-16-39(58)17-13-36)23-46(43)65-52(57)47(71)30-69-27-33(3)62-25-41(69)29-68-20-21-77-31-34(68)4/h9-19,23-24,32-35,41,49,51-52,61-62,65H,8,20-22,25-31H2,1-7H3,(H,63,76)(H,64,72)(H,66,73)(H,67,74)/t32-,33+,34+,35-,41+,49-,51-,52?,57?/m0/s1.

What are the key properties of N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide?

N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide has a molecular weight of 1065.25 g/mol, XLogP of 4.61, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,2-dihydroindole-3-carboxamide is sourced from PubChem (CID 146440918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).