(3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane

C46H74F6N8O26 — CID 157188385

About (3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane

(3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane (PubChem CID 157188385) has the molecular formula C46H74F6N8O26 and a molecular weight of 1269.12 g/mol. Its IUPAC name is (3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane.

Molecular Properties

• Compound Name: (3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane
• PubChem CID: 157188385
• Molecular Formula: C46H74F6N8O26
• Molecular Weight: 1269.12 g/mol
• Exact Mass: 1268.46
• IUPAC Name: (3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane
• SMILES: C.C.N[C@H](CC(=O)O)C(=O)CCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CCCNC(=O)[C@H](N)CC(=O)O.O=C(O)CC(NC(=O)C(F)(F)F)C(=O)CCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CCCNC(=O)C(CC(=O)O)NC(=O)C(F)(F)F
• InChI: InChI=1S/C24H32F6N4O14.C20H34N4O12.2CH4/c25-23(26,27)21(47)33-9(7-13(37)38)11(35)3-1-6-32-20(46)18(44)17(43)16(42)15(41)12(36)4-2-5-31-19(45)10(8-14(39)40)34-22(48)24(28,29)30;21-9(7-13(27)28)11(25)3-1-6-24-20(36)18(34)17(33)16(32)15(31)12(26)4-2-5-23-19(35)10(22)8-14(29)30;;/h9-10,15-18,41-44H,1-8H2,(H,31,45)(H,32,46)(H,33,47)(H,34,48)(H,37,38)(H,39,40);9-10,15-18,31-34H,1-8,21-22H2,(H,23,35)(H,24,36)(H,27,28)(H,29,30);2*1H4/t9?,10?,15-,16+,17+,18-;9-,10-,15-,16+,17+,18-;;/m11../s1
• InChIKey: APKAIUOKHJLCTB-ZJKHDAROSA-N
• XLogP: -7.36
• TPSA: 605.96 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.12
LogP ≤ 5	-7.36
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane?

The IUPAC name of (3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane (CID 157188385) is (3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane.

What is the SMILES notation for (3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane?

The canonical SMILES for (3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane is C.C.N[C@H](CC(=O)O)C(=O)CCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CCCNC(=O)[C@H](N)CC(=O)O.O=C(O)CC(NC(=O)C(F)(F)F)C(=O)CCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CCCNC(=O)C(CC(=O)O)NC(=O)C(F)(F)F.

What is the InChIKey of (3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane?

The InChIKey is APKAIUOKHJLCTB-ZJKHDAROSA-N. The full InChI is InChI=1S/C24H32F6N4O14.C20H34N4O12.2CH4/c25-23(26,27)21(47)33-9(7-13(37)38)11(35)3-1-6-32-20(46)18(44)17(43)16(42)15(41)12(36)4-2-5-31-19(45)10(8-14(39)40)34-22(48)24(28,29)30;21-9(7-13(27)28)11(25)3-1-6-24-20(36)18(34)17(33)16(32)15(31)12(26)4-2-5-23-19(35)10(22)8-14(29)30;;/h9-10,15-18,41-44H,1-8H2,(H,31,45)(H,32,46)(H,33,47)(H,34,48)(H,37,38)(H,39,40);9-10,15-18,31-34H,1-8,21-22H2,(H,23,35)(H,24,36)(H,27,28)(H,29,30);2*1H4/t9?,10?,15-,16+,17+,18-;9-,10-,15-,16+,17+,18-;;/m11../s1.

What are the key properties of (3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane?

(3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane has a molecular weight of 1269.12 g/mol, XLogP of -7.36, 40 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane is sourced from PubChem (CID 157188385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).