trans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride

C56H88Cl2N10O8 — CID 161343020

IUPACtrans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CNC(=O)[C@H]1CC[C@@](C)(C(=O)NC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c2ccccc2)C1(C)C)c1ccccc1)C(C)(C)C.Cl.Cl
InChIInChI=1S/C56H86N10O8.2ClH/c1-34(57-12)45(67)63-43(53(3,4)5)50(72)65-30-20-26-41(65)48(70)61-39(36-22-16-14-17-23-36)32-59-47(69)38-28-29-56(11,55(38,9)10)52(74)60-33-40(37-24-18-15-19-25-37)62-49(71)42-27-21-31-66(42)51(73)44(54(6,7)8)64-46(68)35(2)58-13;;/h14-19,22-25,34-35,38-44,57-58H,20-21,26-33H2,1-13H3,(H,59,69)(H,60,74)(H,61,70)(H,62,71)(H,63,67)(H,64,68);2*1H/t34-,35-,38+,39+,40+,41-,42-,43+,44+,56-;;/m0../s1
InChIKeyPPYRTWMHJQUTIB-SMAZNSMDSA-N
MW1100.29 g/mol
LogP4.48
Rot. Bonds20

About trans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride

trans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride (PubChem CID 161343020) has the molecular formula C56H88Cl2N10O8 and a molecular weight of 1100.29 g/mol. Its IUPAC name is trans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

Compound Nametrans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride
PubChem CID161343020
Molecular FormulaC56H88Cl2N10O8
Molecular Weight1100.29 g/mol
Exact Mass1098.62
IUPAC Nametrans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CNC(=O)[C@H]1CC[C@@](C)(C(=O)NC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c2ccccc2)C1(C)C)c1ccccc1)C(C)(C)C.Cl.Cl
InChIInChI=1S/C56H86N10O8.2ClH/c1-34(57-12)45(67)63-43(53(3,4)5)50(72)65-30-20-26-41(65)48(70)61-39(36-22-16-14-17-23-36)32-59-47(69)38-28-29-56(11,55(38,9)10)52(74)60-33-40(37-24-18-15-19-25-37)62-49(71)42-27-21-31-66(42)51(73)44(54(6,7)8)64-46(68)35(2)58-13;;/h14-19,22-25,34-35,38-44,57-58H,20-21,26-33H2,1-13H3,(H,59,69)(H,60,74)(H,61,70)(H,62,71)(H,63,67)(H,64,68);2*1H/t34-,35-,38+,39+,40+,41-,42-,43+,44+,56-;;/m0../s1
InChIKeyPPYRTWMHJQUTIB-SMAZNSMDSA-N
XLogP4.48
TPSA239.28 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.29
LogP ≤ 54.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze trans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride with MolForge

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Related Compounds

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
CID 146477107
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 11476147
(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 122192538
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66608629
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 71168276
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
CID 59440271
(2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 71058269
(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-(1-phenylethylcarbamoyl)pyrrolidin-1-yl]deca-4,6-diynoyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 24882954
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609613
bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate
CID 58384339
1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 170583726
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 70666663

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride?
The IUPAC name of trans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride (CID 161343020) is trans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride.
What is the SMILES notation for trans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride?
The canonical SMILES for trans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CNC(=O)[C@H]1CC[C@@](C)(C(=O)NC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c2ccccc2)C1(C)C)c1ccccc1)C(C)(C)C.Cl.Cl.
What is the InChIKey of trans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride?
The InChIKey is PPYRTWMHJQUTIB-SMAZNSMDSA-N. The full InChI is InChI=1S/C56H86N10O8.2ClH/c1-34(57-12)45(67)63-43(53(3,4)5)50(72)65-30-20-26-41(65)48(70)61-39(36-22-16-14-17-23-36)32-59-47(69)38-28-29-56(11,55(38,9)10)52(74)60-33-40(37-24-18-15-19-25-37)62-49(71)42-27-21-31-66(42)51(73)44(54(6,7)8)64-46(68)35(2)58-13;;/h14-19,22-25,34-35,38-44,57-58H,20-21,26-33H2,1-13H3,(H,59,69)(H,60,74)(H,61,70)(H,62,71)(H,63,67)(H,64,68);2*1H/t34-,35-,38+,39+,40+,41-,42-,43+,44+,56-;;/m0../s1.
What are the key properties of trans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride?
trans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride has a molecular weight of 1100.29 g/mol, XLogP of 4.48, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-1-N,3-N-bis[(2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 161343020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).