4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid

C31H42N4O8 — CID 118305225

IUPAC4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CCCC(=O)O)[C@@H](CCCCN)C(N)=O.O=CO
InChIInChI=1S/C30H40N4O6.CH2O2/c1-19(2)27(29(38)34(17-9-15-26(35)36)25(28(32)37)14-7-8-16-31)33-30(39)40-18-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24;2-1-3/h3-6,10-13,19,24-25,27H,7-9,14-18,31H2,1-2H3,(H2,32,37)(H,33,39)(H,35,36);1H,(H,2,3)/t25-,27-;/m0./s1
InChIKeyFOBILQQYNWLUCW-IFYQUOOLSA-N
MW598.70 g/mol
LogP2.93
Rot. Bonds15

About 4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid

4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid (PubChem CID 118305225) has the molecular formula C31H42N4O8 and a molecular weight of 598.70 g/mol. Its IUPAC name is 4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid.

Molecular Properties

Compound Name4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid
PubChem CID118305225
Molecular FormulaC31H42N4O8
Molecular Weight598.70 g/mol
Exact Mass598.30
IUPAC Name4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CCCC(=O)O)[C@@H](CCCCN)C(N)=O.O=CO
InChIInChI=1S/C30H40N4O6.CH2O2/c1-19(2)27(29(38)34(17-9-15-26(35)36)25(28(32)37)14-7-8-16-31)33-30(39)40-18-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24;2-1-3/h3-6,10-13,19,24-25,27H,7-9,14-18,31H2,1-2H3,(H2,32,37)(H,33,39)(H,35,36);1H,(H,2,3)/t25-,27-;/m0./s1
InChIKeyFOBILQQYNWLUCW-IFYQUOOLSA-N
XLogP2.93
TPSA202.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid with MolForge

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Related Compounds

4-[[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid
CID 118305295
4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxybutanoic acid
CID 23387371
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 175742842
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-oxohexan-2-yl]carbamate
CID 124582995
9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 175025694
9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 137319848
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118912877
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid?
The IUPAC name of 4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid (CID 118305225) is 4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid.
What is the SMILES notation for 4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid?
The canonical SMILES for 4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CCCC(=O)O)[C@@H](CCCCN)C(N)=O.O=CO.
What is the InChIKey of 4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid?
The InChIKey is FOBILQQYNWLUCW-IFYQUOOLSA-N. The full InChI is InChI=1S/C30H40N4O6.CH2O2/c1-19(2)27(29(38)34(17-9-15-26(35)36)25(28(32)37)14-7-8-16-31)33-30(39)40-18-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24;2-1-3/h3-6,10-13,19,24-25,27H,7-9,14-18,31H2,1-2H3,(H2,32,37)(H,33,39)(H,35,36);1H,(H,2,3)/t25-,27-;/m0./s1.
What are the key properties of 4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid?
4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid has a molecular weight of 598.70 g/mol, XLogP of 2.93, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoic acid;formic acid is sourced from PubChem (CID 118305225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).