(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride

C49H81Cl2N11O7 — CID 162202583

IUPAC(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)NC(C(=O)N[C@@H](CCC(=O)CCCc1cn([C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)nn1)C(=O)N[C@H](C)C(C)C)C(C)C.Cl.Cl
InChIInChI=1S/C49H79N11O7.2ClH/c1-28(2)30(5)52-45(64)39(54-47(66)41(29(3)4)55-43(62)31(6)50-11)24-23-36(61)20-16-19-34-26-60(58-57-34)35-25-40(46(65)53-38-22-15-18-33-17-13-14-21-37(33)38)59(27-35)48(67)42(49(8,9)10)56-44(63)32(7)51-12;;/h13-14,17,21,26,28-32,35,38-42,50-51H,15-16,18-20,22-25,27H2,1-12H3,(H,52,64)(H,53,65)(H,54,66)(H,55,62)(H,56,63);2*1H/t30-,31+,32+,35+,38-,39+,40+,41?,42-;;/m1../s1
InChIKeyBIQDOSNSLFRGFO-HWYLGXMDSA-N
MW1007.16 g/mol
LogP3.66
Rot. Bonds23

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 162202583) has the molecular formula C49H81Cl2N11O7 and a molecular weight of 1007.16 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID162202583
Molecular FormulaC49H81Cl2N11O7
Molecular Weight1007.16 g/mol
Exact Mass1005.57
IUPAC Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)NC(C(=O)N[C@@H](CCC(=O)CCCc1cn([C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)nn1)C(=O)N[C@H](C)C(C)C)C(C)C.Cl.Cl
InChIInChI=1S/C49H79N11O7.2ClH/c1-28(2)30(5)52-45(64)39(54-47(66)41(29(3)4)55-43(62)31(6)50-11)24-23-36(61)20-16-19-34-26-60(58-57-34)35-25-40(46(65)53-38-22-15-18-33-17-13-14-21-37(33)38)59(27-35)48(67)42(49(8,9)10)56-44(63)32(7)51-12;;/h13-14,17,21,26,28-32,35,38-42,50-51H,15-16,18-20,22-25,27H2,1-12H3,(H,52,64)(H,53,65)(H,54,66)(H,55,62)(H,56,63);2*1H/t30-,31+,32+,35+,38-,39+,40+,41?,42-;;/m1../s1
InChIKeyBIQDOSNSLFRGFO-HWYLGXMDSA-N
XLogP3.66
TPSA237.65 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.16
LogP ≤ 53.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[5-[1-[(3S)-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]triazol-4-yl]-3-oxopentyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 158619305
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162317670
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 58384258
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 25159466
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[1-[(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]triazol-4-yl]phenyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162340254
(4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(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]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 58384517
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 88946896
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[7-[(3R,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]-2,6-dioxoheptyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 159600947
(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,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162329841
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 152988283
(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 178083801

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride (CID 162202583) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride is CN[C@@H](C)C(=O)NC(C(=O)N[C@@H](CCC(=O)CCCc1cn([C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)nn1)C(=O)N[C@H](C)C(C)C)C(C)C.Cl.Cl.
What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is BIQDOSNSLFRGFO-HWYLGXMDSA-N. The full InChI is InChI=1S/C49H79N11O7.2ClH/c1-28(2)30(5)52-45(64)39(54-47(66)41(29(3)4)55-43(62)31(6)50-11)24-23-36(61)20-16-19-34-26-60(58-57-34)35-25-40(46(65)53-38-22-15-18-33-17-13-14-21-37(33)38)59(27-35)48(67)42(49(8,9)10)56-44(63)32(7)51-12;;/h13-14,17,21,26,28-32,35,38-42,50-51H,15-16,18-20,22-25,27H2,1-12H3,(H,52,64)(H,53,65)(H,54,66)(H,55,62)(H,56,63);2*1H/t30-,31+,32+,35+,38-,39+,40+,41?,42-;;/m1../s1.
What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride?
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 1007.16 g/mol, XLogP of 3.66, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[(7S)-8-[[(2R)-3-methylbutan-2-yl]amino]-7-[[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4,8-dioxooctyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 162202583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).