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

C61H74N12O8 — CID 58384260

IUPAC3-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
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)NC4c5ccccc5-c5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)[nH]n2)C[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C
InChIInChI=1S/C61H74N12O8/c1-32(62-9)52(74)68-50(60(3,4)5)58(80)72-30-34(27-46(72)56(78)66-48-40-23-15-11-19-36(40)37-20-12-16-24-41(37)48)64-54(76)44-29-45(71-70-44)55(77)65-35-28-47(73(31-35)59(81)51(61(6,7)8)69-53(75)33(2)63-10)57(79)67-49-42-25-17-13-21-38(42)39-22-14-18-26-43(39)49/h11-26,29,32-35,46-51,62-63H,27-28,30-31H2,1-10H3,(H,64,76)(H,65,77)(H,66,78)(H,67,79)(H,68,74)(H,69,75)(H,70,71)/t32-,33-,34-,35-,46-,47-,50+,51+/m0/s1
InChIKeyGSKXDLIKSCAEPG-SRDNBZOASA-N
MW1103.34 g/mol
LogP3.86
Rot. Bonds16

About 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

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 (PubChem CID 58384260) has the molecular formula C61H74N12O8 and a molecular weight of 1103.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID58384260
Molecular FormulaC61H74N12O8
Molecular Weight1103.34 g/mol
Exact Mass1102.58
IUPAC Name3-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
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)NC4c5ccccc5-c5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)[nH]n2)C[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C
InChIInChI=1S/C61H74N12O8/c1-32(62-9)52(74)68-50(60(3,4)5)58(80)72-30-34(27-46(72)56(78)66-48-40-23-15-11-19-36(40)37-20-12-16-24-41(37)48)64-54(76)44-29-45(71-70-44)55(77)65-35-28-47(73(31-35)59(81)51(61(6,7)8)69-53(75)33(2)63-10)57(79)67-49-42-25-17-13-21-38(42)39-22-14-18-26-43(39)49/h11-26,29,32-35,46-51,62-63H,27-28,30-31H2,1-10H3,(H,64,76)(H,65,77)(H,66,78)(H,67,79)(H,68,74)(H,69,75)(H,70,71)/t32-,33-,34-,35-,46-,47-,50+,51+/m0/s1
InChIKeyGSKXDLIKSCAEPG-SRDNBZOASA-N
XLogP3.86
TPSA267.96 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.34
LogP ≤ 53.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)NC4c5ccccc5-c5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)[nH]n2)C[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is GSKXDLIKSCAEPG-SRDNBZOASA-N. The full InChI is InChI=1S/C61H74N12O8/c1-32(62-9)52(74)68-50(60(3,4)5)58(80)72-30-34(27-46(72)56(78)66-48-40-23-15-11-19-36(40)37-20-12-16-24-41(37)48)64-54(76)44-29-45(71-70-44)55(77)65-35-28-47(73(31-35)59(81)51(61(6,7)8)69-53(75)33(2)63-10)57(79)67-49-42-25-17-13-21-38(42)39-22-14-18-26-43(39)49/h11-26,29,32-35,46-51,62-63H,27-28,30-31H2,1-10H3,(H,64,76)(H,65,77)(H,66,78)(H,67,79)(H,68,74)(H,69,75)(H,70,71)/t32-,33-,34-,35-,46-,47-,50+,51+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1103.34 g/mol, XLogP of 3.86, 16 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58384260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).