(2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide

C47H84F2N8O9 — CID 121479399

IUPAC(2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
SMILESCC[C@H](NC(=O)[C@H]([C@@H]1OCC[C@H]1C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CCC(C)C)C(=O)N[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)C)C(F)F
InChIInChI=1S/C47H84F2N8O9/c1-18-31(41(59)53-36(40(48)49)46(64)55(15)32(23-26(4)5)42(60)52-35(28(8)9)43(61)50-13)51-44(62)38(39-30(12)21-22-66-39)57(17)47(65)37(29(10)11)56(16)45(63)33(24-27(6)7)54(14)34(58)20-19-25(2)3/h25-33,35-40H,18-24H2,1-17H3,(H,50,61)(H,51,62)(H,52,60)(H,53,59)/t30-,31+,32+,33+,35+,36-,37+,38+,39-/m1/s1
InChIKeyLPMYPVRODLPLAQ-BRUDUZPNSA-N
MW943.23 g/mol
LogP3.44
Rot. Bonds26

About (2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide

(2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide (PubChem CID 121479399) has the molecular formula C47H84F2N8O9 and a molecular weight of 943.23 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
PubChem CID121479399
Molecular FormulaC47H84F2N8O9
Molecular Weight943.23 g/mol
Exact Mass942.63
IUPAC Name(2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
SMILESCC[C@H](NC(=O)[C@H]([C@@H]1OCC[C@H]1C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CCC(C)C)C(=O)N[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)C)C(F)F
InChIInChI=1S/C47H84F2N8O9/c1-18-31(41(59)53-36(40(48)49)46(64)55(15)32(23-26(4)5)42(60)52-35(28(8)9)43(61)50-13)51-44(62)38(39-30(12)21-22-66-39)57(17)47(65)37(29(10)11)56(16)45(63)33(24-27(6)7)54(14)34(58)20-19-25(2)3/h25-33,35-40H,18-24H2,1-17H3,(H,50,61)(H,51,62)(H,52,60)(H,53,59)/t30-,31+,32+,33+,35+,36-,37+,38+,39-/m1/s1
InChIKeyLPMYPVRODLPLAQ-BRUDUZPNSA-N
XLogP3.44
TPSA206.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500943.23
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide (CID 121479399) is (2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide is CC[C@H](NC(=O)[C@H]([C@@H]1OCC[C@H]1C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CCC(C)C)C(=O)N[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)C)C(F)F.
What is the InChIKey of (2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
The InChIKey is LPMYPVRODLPLAQ-BRUDUZPNSA-N. The full InChI is InChI=1S/C47H84F2N8O9/c1-18-31(41(59)53-36(40(48)49)46(64)55(15)32(23-26(4)5)42(60)52-35(28(8)9)43(61)50-13)51-44(62)38(39-30(12)21-22-66-39)57(17)47(65)37(29(10)11)56(16)45(63)33(24-27(6)7)54(14)34(58)20-19-25(2)3/h25-33,35-40H,18-24H2,1-17H3,(H,50,61)(H,51,62)(H,52,60)(H,53,59)/t30-,31+,32+,33+,35+,36-,37+,38+,39-/m1/s1.
What are the key properties of (2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
(2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide has a molecular weight of 943.23 g/mol, XLogP of 3.44, 26 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 121479399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).