2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid

C22H35F2N5O9 — CID 118706813

IUPAC2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)O)[C@@H](C)O
InChIInChI=1S/C22H35F2N5O9/c1-7-9(2)15(28-13(6)31)19(36)29-16(12(5)30)20(37)27-11(4)18(35)26-10(3)17(34)22(23,24)21(38)25-8-14(32)33/h9-12,15-16,30H,7-8H2,1-6H3,(H,25,38)(H,26,35)(H,27,37)(H,28,31)(H,29,36)(H,32,33)/t9-,10-,11-,12+,15-,16-/m0/s1
InChIKeyAQGOQBYAZBTQQB-CVYVPXSGSA-N
MW551.54 g/mol
LogP-2.18
Rot. Bonds15

About 2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid

2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid (PubChem CID 118706813) has the molecular formula C22H35F2N5O9 and a molecular weight of 551.54 g/mol. Its IUPAC name is 2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid
PubChem CID118706813
Molecular FormulaC22H35F2N5O9
Molecular Weight551.54 g/mol
Exact Mass551.24
IUPAC Name2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)O)[C@@H](C)O
InChIInChI=1S/C22H35F2N5O9/c1-7-9(2)15(28-13(6)31)19(36)29-16(12(5)30)20(37)27-11(4)18(35)26-10(3)17(34)22(23,24)21(38)25-8-14(32)33/h9-12,15-16,30H,7-8H2,1-6H3,(H,25,38)(H,26,35)(H,27,37)(H,28,31)(H,29,36)(H,32,33)/t9-,10-,11-,12+,15-,16-/m0/s1
InChIKeyAQGOQBYAZBTQQB-CVYVPXSGSA-N
XLogP-2.18
TPSA220.10 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 5-2.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid (CID 118706813) is 2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)O)[C@@H](C)O.
What is the InChIKey of 2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid?
The InChIKey is AQGOQBYAZBTQQB-CVYVPXSGSA-N. The full InChI is InChI=1S/C22H35F2N5O9/c1-7-9(2)15(28-13(6)31)19(36)29-16(12(5)30)20(37)27-11(4)18(35)26-10(3)17(34)22(23,24)21(38)25-8-14(32)33/h9-12,15-16,30H,7-8H2,1-6H3,(H,25,38)(H,26,35)(H,27,37)(H,28,31)(H,29,36)(H,32,33)/t9-,10-,11-,12+,15-,16-/m0/s1.
What are the key properties of 2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid?
2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid has a molecular weight of 551.54 g/mol, XLogP of -2.18, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2,2-difluoro-3-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 118706813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).