(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide

C54H97F2N9O10 — CID 121479462

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide
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)[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(C)C)C(F)F
InChIInChI=1S/C54H97F2N9O10/c1-21-36(50(70)65(20)44(46(55)56)54(74)62(17)38(27-31(6)7)48(68)59-41(33(10)11)52(72)61(16)37(47(57)67)26-30(4)5)58-49(69)43(45-35(14)24-25-75-45)64(19)53(73)42(34(12)13)63(18)51(71)39(28-32(8)9)60(15)40(66)23-22-29(2)3/h29-39,41-46H,21-28H2,1-20H3,(H2,57,67)(H,58,69)(H,59,68)/t35-,36+,37+,38+,39+,41+,42+,43+,44-,45-/m1/s1
InChIKeyFMVOXAIVZKQRBJ-ARXMNDAISA-N
MW1070.42 g/mol
LogP4.39
Rot. Bonds30

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide (PubChem CID 121479462) has the molecular formula C54H97F2N9O10 and a molecular weight of 1070.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide
PubChem CID121479462
Molecular FormulaC54H97F2N9O10
Molecular Weight1070.42 g/mol
Exact Mass1069.73
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide
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)[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(C)C)C(F)F
InChIInChI=1S/C54H97F2N9O10/c1-21-36(50(70)65(20)44(46(55)56)54(74)62(17)38(27-31(6)7)48(68)59-41(33(10)11)52(72)61(16)37(47(57)67)26-30(4)5)58-49(69)43(45-35(14)24-25-75-45)64(19)53(73)42(34(12)13)63(18)51(71)39(28-32(8)9)60(15)40(66)23-22-29(2)3/h29-39,41-46H,21-28H2,1-20H3,(H2,57,67)(H,58,69)(H,59,68)/t35-,36+,37+,38+,39+,41+,42+,43+,44-,45-/m1/s1
InChIKeyFMVOXAIVZKQRBJ-ARXMNDAISA-N
XLogP4.39
TPSA232.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001070.42
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide (CID 121479462) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide 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)[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(C)C)C(F)F.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide?
The InChIKey is FMVOXAIVZKQRBJ-ARXMNDAISA-N. The full InChI is InChI=1S/C54H97F2N9O10/c1-21-36(50(70)65(20)44(46(55)56)54(74)62(17)38(27-31(6)7)48(68)59-41(33(10)11)52(72)61(16)37(47(57)67)26-30(4)5)58-49(69)43(45-35(14)24-25-75-45)64(19)53(73)42(34(12)13)63(18)51(71)39(28-32(8)9)60(15)40(66)23-22-29(2)3/h29-39,41-46H,21-28H2,1-20H3,(H2,57,67)(H,58,69)(H,59,68)/t35-,36+,37+,38+,39+,41+,42+,43+,44-,45-/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide has a molecular weight of 1070.42 g/mol, XLogP of 4.39, 30 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(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-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide is sourced from PubChem (CID 121479462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).