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

C66H81N9O8 — CID 131635721

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

(3S)-2-[(2S)-3-[4-[[4-[[(3S,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]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 131635721) has the molecular formula C66H81N9O8 and a molecular weight of 1128.43 g/mol. Its IUPAC name is (3S)-2-[(2S)-3-[4-[[4-[[(3S,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]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-3-[4-[[4-[[(3S,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]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 131635721
• Molecular Formula: C66H81N9O8
• Molecular Weight: 1128.43 g/mol
• Exact Mass: 1127.62
• IUPAC Name: (3S)-2-[(2S)-3-[4-[[4-[[(3S,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]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(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)N[C@H]3C[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)N1Cc2ccccc2C[C@H]1C(=O)NC1CCCc2ccccc21
• InChI: InChI=1S/C66H81N9O8/c1-40(67-6)59(76)72-55(64(81)74-37-48-19-9-8-18-47(48)35-56(74)62(79)70-53-24-14-20-44-16-10-12-22-51(44)53)34-42-28-32-50(33-29-42)83-39-43-26-30-46(31-27-43)61(78)69-49-36-57(63(80)71-54-25-15-21-45-17-11-13-23-52(45)54)75(38-49)65(82)58(66(3,4)5)73-60(77)41(2)68-7/h8-13,16-19,22-23,26-33,40-41,49,53-58,67-68H,14-15,20-21,24-25,34-39H2,1-7H3,(H,69,78)(H,70,79)(H,71,80)(H,72,76)(H,73,77)/t40-,41-,49-,53?,54?,55-,56-,57-,58+/m0/s1
• InChIKey: ZHTVSVKDYKAOKU-UEXYXWOPSA-N
• XLogP: 6.08
• TPSA: 219.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.43
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-3-[4-[[4-[[(3S,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]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[(2S)-3-[4-[[4-[[(3S,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]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 131635721) is (3S)-2-[(2S)-3-[4-[[4-[[(3S,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]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2S)-3-[4-[[4-[[(3S,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]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[(2S)-3-[4-[[4-[[(3S,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]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(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)N[C@H]3C[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)N1Cc2ccccc2C[C@H]1C(=O)NC1CCCc2ccccc21.

What is the InChIKey of (3S)-2-[(2S)-3-[4-[[4-[[(3S,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]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is ZHTVSVKDYKAOKU-UEXYXWOPSA-N. The full InChI is InChI=1S/C66H81N9O8/c1-40(67-6)59(76)72-55(64(81)74-37-48-19-9-8-18-47(48)35-56(74)62(79)70-53-24-14-20-44-16-10-12-22-51(44)53)34-42-28-32-50(33-29-42)83-39-43-26-30-46(31-27-43)61(78)69-49-36-57(63(80)71-54-25-15-21-45-17-11-13-23-52(45)54)75(38-49)65(82)58(66(3,4)5)73-60(77)41(2)68-7/h8-13,16-19,22-23,26-33,40-41,49,53-58,67-68H,14-15,20-21,24-25,34-39H2,1-7H3,(H,69,78)(H,70,79)(H,71,80)(H,72,76)(H,73,77)/t40-,41-,49-,53?,54?,55-,56-,57-,58+/m0/s1.

What are the key properties of (3S)-2-[(2S)-3-[4-[[4-[[(3S,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]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[(2S)-3-[4-[[4-[[(3S,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]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1128.43 g/mol, XLogP of 6.08, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-3-[4-[[4-[[(3S,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]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 131635721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).