1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride

C54H78Cl2N10O9 — CID 162333942

IUPAC1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(O)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)NC(C)c1ccccc1)C(C)(C)C.Cl.Cl
InChIInChI=1S/C54H76N10O9.2ClH/c1-30(34-19-15-13-16-20-34)57-49(70)41-26-38(28-63(41)51(72)43(53(5,6)7)61-45(66)32(3)55-11)59-47(68)36-23-37(25-40(65)24-36)48(69)60-39-27-42(50(71)58-31(2)35-21-17-14-18-22-35)64(29-39)52(73)44(54(8,9)10)62-46(67)33(4)56-12;;/h13-25,30-33,38-39,41-44,55-56,65H,26-29H2,1-12H3,(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,66)(H,62,67);2*1H/t30-,31?,32+,33+,38+,39+,41+,42+,43-,44-;;/m1../s1
InChIKeyAUNGZFZVWPEBFW-ORDYILADSA-N
MW1082.18 g/mol
LogP3.67
Rot. Bonds18

About 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride

1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride (PubChem CID 162333942) has the molecular formula C54H78Cl2N10O9 and a molecular weight of 1082.18 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

Compound Name1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride
PubChem CID162333942
Molecular FormulaC54H78Cl2N10O9
Molecular Weight1082.18 g/mol
Exact Mass1080.53
IUPAC Name1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(O)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)NC(C)c1ccccc1)C(C)(C)C.Cl.Cl
InChIInChI=1S/C54H76N10O9.2ClH/c1-30(34-19-15-13-16-20-34)57-49(70)41-26-38(28-63(41)51(72)43(53(5,6)7)61-45(66)32(3)55-11)59-47(68)36-23-37(25-40(65)24-36)48(69)60-39-27-42(50(71)58-31(2)35-21-17-14-18-22-35)64(29-39)52(73)44(54(8,9)10)62-46(67)33(4)56-12;;/h13-25,30-33,38-39,41-44,55-56,65H,26-29H2,1-12H3,(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,66)(H,62,67);2*1H/t30-,31?,32+,33+,38+,39+,41+,42+,43-,44-;;/m1../s1
InChIKeyAUNGZFZVWPEBFW-ORDYILADSA-N
XLogP3.67
TPSA259.51 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.18
LogP ≤ 53.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride with MolForge

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Related Compounds

N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide
CID 123178992
1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 88912778
5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 53232926
4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide
CID 76772645
3-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-methyl-5-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]pyrazole-3,5-dicarboxamide
CID 53232819
1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;2-N,6-N-bis[(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]-4-oxopyran-2,6-dicarboxamide
CID 159382927
1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(3-methylbutoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 75092967
1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 53233458
5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 159537710
1-N,3-N-bis[5-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 123974808
methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate
CID 91239614
3-N-[(3S)-5-[[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1-N-[(3S)-5-formylpyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 88947075

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride?
The IUPAC name of 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride (CID 162333942) is 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride.
What is the SMILES notation for 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride?
The canonical SMILES for 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(O)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)NC(C)c1ccccc1)C(C)(C)C.Cl.Cl.
What is the InChIKey of 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride?
The InChIKey is AUNGZFZVWPEBFW-ORDYILADSA-N. The full InChI is InChI=1S/C54H76N10O9.2ClH/c1-30(34-19-15-13-16-20-34)57-49(70)41-26-38(28-63(41)51(72)43(53(5,6)7)61-45(66)32(3)55-11)59-47(68)36-23-37(25-40(65)24-36)48(69)60-39-27-42(50(71)58-31(2)35-21-17-14-18-22-35)64(29-39)52(73)44(54(8,9)10)62-46(67)33(4)56-12;;/h13-25,30-33,38-39,41-44,55-56,65H,26-29H2,1-12H3,(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,66)(H,62,67);2*1H/t30-,31?,32+,33+,38+,39+,41+,42+,43-,44-;;/m1../s1.
What are the key properties of 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride?
1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride has a molecular weight of 1082.18 g/mol, XLogP of 3.67, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 162333942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).