4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide

C65H83N9O7 — CID 123449565

IUPAC4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2CC1CN(C(=O)c1ccc(C(=O)NC2CC(C(=O)NC3CCCc4ccccc43)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C2)cc1)C(C)c1ccc2ccccc2c1)C(C)(C)C
InChIInChI=1S/C65H83N9O7/c1-39(66-10)57(75)70-55(64(4,5)6)62(80)73-36-49-23-15-14-22-48(49)34-51(73)38-72(41(3)46-32-27-42-19-12-13-21-47(42)33-46)61(79)45-30-28-44(29-31-45)59(77)68-50-35-54(60(78)69-53-26-18-24-43-20-16-17-25-52(43)53)74(37-50)63(81)56(65(7,8)9)71-58(76)40(2)67-11/h12-17,19-23,25,27-33,39-41,50-51,53-56,66-67H,18,24,26,34-38H2,1-11H3,(H,68,77)(H,69,78)(H,70,75)(H,71,76)
InChIKeyQTSIMALYUDCMPK-UHFFFAOYSA-N
MW1102.43 g/mol
LogP7.17
Rot. Bonds17

About 4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide

4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide (PubChem CID 123449565) has the molecular formula C65H83N9O7 and a molecular weight of 1102.43 g/mol. Its IUPAC name is 4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide
PubChem CID123449565
Molecular FormulaC65H83N9O7
Molecular Weight1102.43 g/mol
Exact Mass1101.64
IUPAC Name4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2CC1CN(C(=O)c1ccc(C(=O)NC2CC(C(=O)NC3CCCc4ccccc43)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C2)cc1)C(C)c1ccc2ccccc2c1)C(C)(C)C
InChIInChI=1S/C65H83N9O7/c1-39(66-10)57(75)70-55(64(4,5)6)62(80)73-36-49-23-15-14-22-48(49)34-51(73)38-72(41(3)46-32-27-42-19-12-13-21-47(42)33-46)61(79)45-30-28-44(29-31-45)59(77)68-50-35-54(60(78)69-53-26-18-24-43-20-16-17-25-52(43)53)74(37-50)63(81)56(65(7,8)9)71-58(76)40(2)67-11/h12-17,19-23,25,27-33,39-41,50-51,53-56,66-67H,18,24,26,34-38H2,1-11H3,(H,68,77)(H,69,78)(H,70,75)(H,71,76)
InChIKeyQTSIMALYUDCMPK-UHFFFAOYSA-N
XLogP7.17
TPSA201.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.43
LogP ≤ 57.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide with MolForge

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Related Compounds

1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide
CID 158347434
2-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-6-N-[(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]naphthalene-2,6-dicarboxamide
CID 143537771
7-N-[(3S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,7-dicarboxamide;dihydrochloride
CID 53233920
4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 90089687
4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 123588656
2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 118323275
(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126725493
(3R)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-[[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 144592319
5-N-[(3S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3,5-dicarboxamide;dihydrochloride
CID 53233566
4-N-[(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]-1-N-[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]but-3-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 89162384
4-bromo-3-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 123469653
N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-6-[5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-2-pyridinyl]pyridine-3-carboxamide
CID 75984517

Frequently Asked Questions

What is the IUPAC name of 4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide (CID 123449565) is 4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide is CNC(C)C(=O)NC(C(=O)N1Cc2ccccc2CC1CN(C(=O)c1ccc(C(=O)NC2CC(C(=O)NC3CCCc4ccccc43)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C2)cc1)C(C)c1ccc2ccccc2c1)C(C)(C)C.
What is the InChIKey of 4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide?
The InChIKey is QTSIMALYUDCMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H83N9O7/c1-39(66-10)57(75)70-55(64(4,5)6)62(80)73-36-49-23-15-14-22-48(49)34-51(73)38-72(41(3)46-32-27-42-19-12-13-21-47(42)33-46)61(79)45-30-28-44(29-31-45)59(77)68-50-35-54(60(78)69-53-26-18-24-43-20-16-17-25-52(43)53)74(37-50)63(81)56(65(7,8)9)71-58(76)40(2)67-11/h12-17,19-23,25,27-33,39-41,50-51,53-56,66-67H,18,24,26,34-38H2,1-11H3,(H,68,77)(H,69,78)(H,70,75)(H,71,76).
What are the key properties of 4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide?
4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide has a molecular weight of 1102.43 g/mol, XLogP of 7.17, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-4-N-(1-naphthalen-2-ylethyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 123449565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).