2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-hydroxymethyl]phenyl]methyl]-N-(1,1-diphenylpropan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C68H89N9O7 — CID 126692719

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

2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-hydroxymethyl]phenyl]methyl]-N-(1,1-diphenylpropan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 126692719) has the molecular formula C68H89N9O7 and a molecular weight of 1144.52 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-hydroxymethyl]phenyl]methyl]-N-(1,1-diphenylpropan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-hydroxymethyl]phenyl]methyl]-N-(1,1-diphenylpropan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 126692719
• Molecular Formula: C68H89N9O7
• Molecular Weight: 1144.52 g/mol
• Exact Mass: 1143.69
• IUPAC Name: 2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-hydroxymethyl]phenyl]methyl]-N-(1,1-diphenylpropan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(O)c2ccc(CN(C(=O)C3Cc4ccccc4CN3C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)C(C)C(c3ccccc3)c3ccccc3)cc2)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C68H89N9O7/c1-42(69-10)60(78)73-58(67(4,5)6)65(83)76-40-51-29-19-18-28-50(51)37-56(76)64(82)75(44(3)57(47-24-14-12-15-25-47)48-26-16-13-17-27-48)39-45-33-35-49(36-34-45)62(80)71-52-38-55(63(81)72-54-32-22-30-46-23-20-21-31-53(46)54)77(41-52)66(84)59(68(7,8)9)74-61(79)43(2)70-11/h12-21,23-29,31,33-36,42-44,52,54-59,62,69-71,80H,22,30,32,37-41H2,1-11H3,(H,72,81)(H,73,78)(H,74,79)/t42-,43-,44?,52-,54?,55?,56?,58?,59?,62?/m0/s1
• InChIKey: NEROARMPFIKZJV-BVQLSWPESA-N
• XLogP: 7.21
• TPSA: 204.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.52
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-hydroxymethyl]phenyl]methyl]-N-(1,1-diphenylpropan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 126692719) is 2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-hydroxymethyl]phenyl]methyl]-N-(1,1-diphenylpropan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

The canonical SMILES for 2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-hydroxymethyl]phenyl]methyl]-N-(1,1-diphenylpropan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(O)c2ccc(CN(C(=O)C3Cc4ccccc4CN3C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)C(C)C(c3ccccc3)c3ccccc3)cc2)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C.

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

The InChIKey is NEROARMPFIKZJV-BVQLSWPESA-N. The full InChI is InChI=1S/C68H89N9O7/c1-42(69-10)60(78)73-58(67(4,5)6)65(83)76-40-51-29-19-18-28-50(51)37-56(76)64(82)75(44(3)57(47-24-14-12-15-25-47)48-26-16-13-17-27-48)39-45-33-35-49(36-34-45)62(80)71-52-38-55(63(81)72-54-32-22-30-46-23-20-21-31-53(46)54)77(41-52)66(84)59(68(7,8)9)74-61(79)43(2)70-11/h12-21,23-29,31,33-36,42-44,52,54-59,62,69-71,80H,22,30,32,37-41H2,1-11H3,(H,72,81)(H,73,78)(H,74,79)/t42-,43-,44?,52-,54?,55?,56?,58?,59?,62?/m0/s1.

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

2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-hydroxymethyl]phenyl]methyl]-N-(1,1-diphenylpropan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1144.52 g/mol, XLogP of 7.21, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-hydroxymethyl]phenyl]methyl]-N-(1,1-diphenylpropan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 126692719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).