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

C51H74N12O8 — CID 53232819

IUPAC3-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
SMILESCN[C@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](NC(=O)c2cc(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)nn2C)CC1C(=O)N[C@H](C)c1ccccc1)C(C)C
InChIInChI=1S/C51H74N12O8/c1-28(2)41(58-43(64)31(5)52-10)49(70)62-26-36(24-39(62)47(68)54-29(3)33-19-15-13-16-20-33)57-46(67)38-25-37(60-61(38)12)45(66)56-35-23-40(48(69)55-30(4)34-21-17-14-18-22-34)63(27-35)50(71)42(51(7,8)9)59-44(65)32(6)53-11/h13-22,25,28-32,35-36,39-42,52-53H,23-24,26-27H2,1-12H3,(H,54,68)(H,55,69)(H,56,66)(H,57,67)(H,58,64)(H,59,65)/t29-,30-,31-,32-,35+,36+,39?,40+,41-,42+/m1/s1
InChIKeyQMYHWIONINFOFH-IKRPDAMPSA-N
MW983.23 g/mol
LogP1.46
Rot. Bonds19

About 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

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 (PubChem CID 53232819) has the molecular formula C51H74N12O8 and a molecular weight of 983.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID53232819
Molecular FormulaC51H74N12O8
Molecular Weight983.23 g/mol
Exact Mass982.58
IUPAC Name3-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
SMILESCN[C@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](NC(=O)c2cc(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)nn2C)CC1C(=O)N[C@H](C)c1ccccc1)C(C)C
InChIInChI=1S/C51H74N12O8/c1-28(2)41(58-43(64)31(5)52-10)49(70)62-26-36(24-39(62)47(68)54-29(3)33-19-15-13-16-20-33)57-46(67)38-25-37(60-61(38)12)45(66)56-35-23-40(48(69)55-30(4)34-21-17-14-18-22-34)63(27-35)50(71)42(51(7,8)9)59-44(65)32(6)53-11/h13-22,25,28-32,35-36,39-42,52-53H,23-24,26-27H2,1-12H3,(H,54,68)(H,55,69)(H,56,66)(H,57,67)(H,58,64)(H,59,65)/t29-,30-,31-,32-,35+,36+,39?,40+,41-,42+/m1/s1
InChIKeyQMYHWIONINFOFH-IKRPDAMPSA-N
XLogP1.46
TPSA257.10 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.23
LogP ≤ 51.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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
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
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,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]-3-N,5-N-dimethyl-1H-pyrazole-3,5-dicarboxamide;methane;3-N-[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-5-N-[(3S,5S)-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;tetrahydrochloride
CID 161434516
5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-3-N-[(3S)-5-(9H-fluoren-9-ylcarbamoyl)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride
CID 53232707
3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride
CID 157166359
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[(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
3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 58384260
3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 123486102
1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
CID 162099517

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN[C@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](NC(=O)c2cc(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)nn2C)CC1C(=O)N[C@H](C)c1ccccc1)C(C)C.
What is the InChIKey of 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?
The InChIKey is QMYHWIONINFOFH-IKRPDAMPSA-N. The full InChI is InChI=1S/C51H74N12O8/c1-28(2)41(58-43(64)31(5)52-10)49(70)62-26-36(24-39(62)47(68)54-29(3)33-19-15-13-16-20-33)57-46(67)38-25-37(60-61(38)12)45(66)56-35-23-40(48(69)55-30(4)34-21-17-14-18-22-34)63(27-35)50(71)42(51(7,8)9)59-44(65)32(6)53-11/h13-22,25,28-32,35-36,39-42,52-53H,23-24,26-27H2,1-12H3,(H,54,68)(H,55,69)(H,56,66)(H,57,67)(H,58,64)(H,59,65)/t29-,30-,31-,32-,35+,36+,39?,40+,41-,42+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 983.23 g/mol, XLogP of 1.46, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53232819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).