1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

C46H62N6O4 — CID 123225327

IUPAC1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(N)C(=O)NC(Cc1ccc(C2CC(C(=O)NC3CCCc4ccccc43)N(C(=O)C(N)C(C)(C)C)C2)cc1)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C46H62N6O4/c1-45(2,3)39(47)43(55)51-37(41(53)49-35-19-11-15-30-13-7-9-17-33(30)35)25-28-21-23-29(24-22-28)32-26-38(52(27-32)44(56)40(48)46(4,5)6)42(54)50-36-20-12-16-31-14-8-10-18-34(31)36/h7-10,13-14,17-18,21-24,32,35-40H,11-12,15-16,19-20,25-27,47-48H2,1-6H3,(H,49,53)(H,50,54)(H,51,55)
InChIKeyNNHYHZWIGUIGFY-UHFFFAOYSA-N
MW763.04 g/mol
LogP5.53
Rot. Bonds10

About 1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 123225327) has the molecular formula C46H62N6O4 and a molecular weight of 763.04 g/mol. Its IUPAC name is 1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
PubChem CID123225327
Molecular FormulaC46H62N6O4
Molecular Weight763.04 g/mol
Exact Mass762.48
IUPAC Name1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(N)C(=O)NC(Cc1ccc(C2CC(C(=O)NC3CCCc4ccccc43)N(C(=O)C(N)C(C)(C)C)C2)cc1)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C46H62N6O4/c1-45(2,3)39(47)43(55)51-37(41(53)49-35-19-11-15-30-13-7-9-17-33(30)35)25-28-21-23-29(24-22-28)32-26-38(52(27-32)44(56)40(48)46(4,5)6)42(54)50-36-20-12-16-31-14-8-10-18-34(31)36/h7-10,13-14,17-18,21-24,32,35-40H,11-12,15-16,19-20,25-27,47-48H2,1-6H3,(H,49,53)(H,50,54)(H,51,55)
InChIKeyNNHYHZWIGUIGFY-UHFFFAOYSA-N
XLogP5.53
TPSA159.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.04
LogP ≤ 55.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

tert-butyl N-[1-[[1-[4-[4-[2-[[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123622466
1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 123842218
(2S,4R)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoyl]-4-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 148760681
methyl (2S)-2-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 126504124
(2S)-2-[[2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[(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]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid
CID 126517274
(2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 89032606
(2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 70988087
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[2-[4-[2-[[(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]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 143537781
(2S,4S)-4-amino-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162099724
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 70336677
1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143537854
1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 126692693

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (CID 123225327) is 1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is CC(C)(C)C(N)C(=O)NC(Cc1ccc(C2CC(C(=O)NC3CCCc4ccccc43)N(C(=O)C(N)C(C)(C)C)C2)cc1)C(=O)NC1CCCc2ccccc21.
What is the InChIKey of 1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is NNHYHZWIGUIGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N6O4/c1-45(2,3)39(47)43(55)51-37(41(53)49-35-19-11-15-30-13-7-9-17-33(30)35)25-28-21-23-29(24-22-28)32-26-38(52(27-32)44(56)40(48)46(4,5)6)42(54)50-36-20-12-16-31-14-8-10-18-34(31)36/h7-10,13-14,17-18,21-24,32,35-40H,11-12,15-16,19-20,25-27,47-48H2,1-6H3,(H,49,53)(H,50,54)(H,51,55).
What are the key properties of 1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 763.04 g/mol, XLogP of 5.53, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123225327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).