(2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

C65H88F6N10O8 — CID 138961791

About (2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

(2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (PubChem CID 138961791) has the molecular formula C65H88F6N10O8 and a molecular weight of 1251.47 g/mol. Its IUPAC name is (2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 138961791
• Molecular Formula: C65H88F6N10O8
• Molecular Weight: 1251.47 g/mol
• Exact Mass: 1250.67
• IUPAC Name: (2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)[C@@H]1CC(NC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)Nc2ccc3c(c2)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)NC2CCCc4ccccc42)C3)CN1C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C65H88F6N10O8/c1-36(72-9)55(83)78-53(62(3,4)5)52(82)50-33-43(35-81(50)61(89)77-49-24-16-20-39-18-12-14-22-45(39)49)75-58(86)47(28-30-65(69,70)71)46(27-29-64(66,67)68)57(85)74-42-26-25-40-32-51(59(87)76-48-23-15-19-38-17-11-13-21-44(38)48)80(34-41(40)31-42)60(88)54(63(6,7)8)79-56(84)37(2)73-10/h11-14,17-18,21-22,25-26,31,36-37,43,46-51,53-54,72-73H,15-16,19-20,23-24,27-30,32-35H2,1-10H3,(H,74,85)(H,75,86)(H,76,87)(H,77,89)(H,78,83)(H,79,84)/t36-,37-,43?,46+,47-,48?,49?,50-,51-,53+,54+/m0/s1
• InChIKey: QBLMRKIWHODMAB-FRNOIQALSA-N
• XLogP: 8.18
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.47
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?

The IUPAC name of (2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (CID 138961791) is (2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

What is the SMILES notation for (2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?

The canonical SMILES for (2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is CN[C@@H](C)C(=O)N[C@H](C(=O)[C@@H]1CC(NC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)Nc2ccc3c(c2)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)NC2CCCc4ccccc42)C3)CN1C(=O)NC1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?

The InChIKey is QBLMRKIWHODMAB-FRNOIQALSA-N. The full InChI is InChI=1S/C65H88F6N10O8/c1-36(72-9)55(83)78-53(62(3,4)5)52(82)50-33-43(35-81(50)61(89)77-49-24-16-20-39-18-12-14-22-45(39)49)75-58(86)47(28-30-65(69,70)71)46(27-29-64(66,67)68)57(85)74-42-26-25-40-32-51(59(87)76-48-23-15-19-38-17-11-13-21-44(38)48)80(34-41(40)31-42)60(88)54(63(6,7)8)79-56(84)37(2)73-10/h11-14,17-18,21-22,25-26,31,36-37,43,46-51,53-54,72-73H,15-16,19-20,23-24,27-30,32-35H2,1-10H3,(H,74,85)(H,75,86)(H,76,87)(H,77,89)(H,78,83)(H,79,84)/t36-,37-,43?,46+,47-,48?,49?,50-,51-,53+,54+/m0/s1.

What are the key properties of (2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?

(2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 1251.47 g/mol, XLogP of 8.18, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-5-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 138961791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).