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]phenoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C65H79N9O8 — CID 131635726

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]phenoxy]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]phenoxy]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 131635726) has the molecular formula C65H79N9O8 and a molecular weight of 1114.40 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]phenoxy]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]phenoxy]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: 131635726
• Molecular Formula: C65H79N9O8
• Molecular Weight: 1114.40 g/mol
• Exact Mass: 1113.61
• 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]phenoxy]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(Oc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C65H79N9O8/c1-39(66-6)58(75)71-54(63(80)73-37-46-19-9-8-18-45(46)35-55(73)61(78)69-52-24-14-20-42-16-10-12-22-50(42)52)34-41-26-30-48(31-27-41)82-49-32-28-44(29-33-49)60(77)68-47-36-56(62(79)70-53-25-15-21-43-17-11-13-23-51(43)53)74(38-47)64(81)57(65(3,4)5)72-59(76)40(2)67-7/h8-13,16-19,22-23,26-33,39-40,47,52-57,66-67H,14-15,20-21,24-25,34-38H2,1-7H3,(H,68,77)(H,69,78)(H,70,79)(H,71,75)(H,72,76)/t39-,40-,47?,52+,53?,54-,55?,56-,57+/m0/s1
• InChIKey: ICBNAJNGBQSYKR-JOGHRLMDSA-N
• XLogP: 6.29
• TPSA: 219.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.40
LogP ≤ 5	6.29
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]phenoxy]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]phenoxy]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 131635726) 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]phenoxy]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]phenoxy]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]phenoxy]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(Oc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)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]phenoxy]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 ICBNAJNGBQSYKR-JOGHRLMDSA-N. The full InChI is InChI=1S/C65H79N9O8/c1-39(66-6)58(75)71-54(63(80)73-37-46-19-9-8-18-45(46)35-55(73)61(78)69-52-24-14-20-42-16-10-12-22-50(42)52)34-41-26-30-48(31-27-41)82-49-32-28-44(29-33-49)60(77)68-47-36-56(62(79)70-53-25-15-21-43-17-11-13-23-51(43)53)74(38-47)64(81)57(65(3,4)5)72-59(76)40(2)67-7/h8-13,16-19,22-23,26-33,39-40,47,52-57,66-67H,14-15,20-21,24-25,34-38H2,1-7H3,(H,68,77)(H,69,78)(H,70,79)(H,71,75)(H,72,76)/t39-,40-,47?,52+,53?,54-,55?,56-,57+/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]phenoxy]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]phenoxy]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 1114.40 g/mol, XLogP of 6.29, 18 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]phenoxy]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 131635726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).