2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C66H80FN9O8 — CID 131635725

About 2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 131635725) has the molecular formula C66H80FN9O8 and a molecular weight of 1146.42 g/mol. Its IUPAC name is 2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 131635725
• Molecular Formula: C66H80FN9O8
• Molecular Weight: 1146.42 g/mol
• Exact Mass: 1145.61
• IUPAC Name: 2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c(F)c2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C66H80FN9O8/c1-39(68-6)59(77)73-55(64(82)75-36-46-19-9-8-18-45(46)34-56(75)62(80)71-53-24-14-20-43-16-10-12-22-49(43)53)33-41-26-29-48(30-27-41)84-38-42-28-31-51(52(67)32-42)61(79)70-47-35-57(63(81)72-54-25-15-21-44-17-11-13-23-50(44)54)76(37-47)65(83)58(66(3,4)5)74-60(78)40(2)69-7/h8-13,16-19,22-23,26-32,39-40,47,53-58,68-69H,14-15,20-21,24-25,33-38H2,1-7H3,(H,70,79)(H,71,80)(H,72,81)(H,73,77)(H,74,78)/t39-,40-,47?,53+,54?,55-,56?,57-,58+/m0/s1
• InChIKey: YABVBGJSJAOFOT-IBVOZTSHSA-N
• XLogP: 6.22
• TPSA: 219.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.42
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 131635725) is 2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c(F)c2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of 2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is YABVBGJSJAOFOT-IBVOZTSHSA-N. The full InChI is InChI=1S/C66H80FN9O8/c1-39(68-6)59(77)73-55(64(82)75-36-46-19-9-8-18-45(46)34-56(75)62(80)71-53-24-14-20-43-16-10-12-22-49(43)53)33-41-26-29-48(30-27-41)84-38-42-28-31-51(52(67)32-42)61(79)70-47-35-57(63(81)72-54-25-15-21-44-17-11-13-23-50(44)54)76(37-47)65(83)58(66(3,4)5)74-60(78)40(2)69-7/h8-13,16-19,22-23,26-32,39-40,47,53-58,68-69H,14-15,20-21,24-25,33-38H2,1-7H3,(H,70,79)(H,71,80)(H,72,81)(H,73,77)(H,74,78)/t39-,40-,47?,53+,54?,55-,56?,57-,58+/m0/s1.

What are the key properties of 2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1146.42 g/mol, XLogP of 6.22, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 131635725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).