(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane

C41H73N5O9 — CID 158096797

IUPAC(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane
SMILESC.CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@H](C)O)C(C)C.CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIInChI=1S/C26H43N3O4.C14H26N2O5.CH4/c1-16(2)13-21(19(7)30)28-26(33)24(18(5)6)29-25(32)22(27-23(31)14-17(3)4)15-20-11-9-8-10-12-20;1-5-12(18)15-9(4)14(21)16-10(6-8(2)3)11(17)7-13(19)20;/h8-12,16-19,21-22,24,30H,13-15H2,1-7H3,(H,27,31)(H,28,33)(H,29,32);8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,21)(H,19,20);1H4/t19-,21-,22-,24-;9-,10-,11-;/m00./s1
InChIKeyFOTNZJOFCMXDSI-LGFOPZALSA-N
MW780.06 g/mol
LogP3.72
Rot. Bonds22

About (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane

(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane (PubChem CID 158096797) has the molecular formula C41H73N5O9 and a molecular weight of 780.06 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane
PubChem CID158096797
Molecular FormulaC41H73N5O9
Molecular Weight780.06 g/mol
Exact Mass779.54
IUPAC Name(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane
SMILESC.CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@H](C)O)C(C)C.CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIInChI=1S/C26H43N3O4.C14H26N2O5.CH4/c1-16(2)13-21(19(7)30)28-26(33)24(18(5)6)29-25(32)22(27-23(31)14-17(3)4)15-20-11-9-8-10-12-20;1-5-12(18)15-9(4)14(21)16-10(6-8(2)3)11(17)7-13(19)20;/h8-12,16-19,21-22,24,30H,13-15H2,1-7H3,(H,27,31)(H,28,33)(H,29,32);8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,21)(H,19,20);1H4/t19-,21-,22-,24-;9-,10-,11-;/m00./s1
InChIKeyFOTNZJOFCMXDSI-LGFOPZALSA-N
XLogP3.72
TPSA223.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.06
LogP ≤ 53.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane with MolForge

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Launch Full Analysis

Related Compounds

3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid
CID 163018212
(3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 129463259
azane;(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 135397151
2-[[2-[[3-hydroxy-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 123807497
4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid
CID 20746128
(2S)-2-[[3-phenyl-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 67476911
(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide
CID 73055375
methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 90663668
(4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
CID 11094132
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid
CID 155899138
(3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 10795934
(3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide
CID 140682654

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane?
The IUPAC name of (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane (CID 158096797) is (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane.
What is the SMILES notation for (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane?
The canonical SMILES for (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane is C.CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@H](C)O)C(C)C.CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O.
What is the InChIKey of (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane?
The InChIKey is FOTNZJOFCMXDSI-LGFOPZALSA-N. The full InChI is InChI=1S/C26H43N3O4.C14H26N2O5.CH4/c1-16(2)13-21(19(7)30)28-26(33)24(18(5)6)29-25(32)22(27-23(31)14-17(3)4)15-20-11-9-8-10-12-20;1-5-12(18)15-9(4)14(21)16-10(6-8(2)3)11(17)7-13(19)20;/h8-12,16-19,21-22,24,30H,13-15H2,1-7H3,(H,27,31)(H,28,33)(H,29,32);8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,21)(H,19,20);1H4/t19-,21-,22-,24-;9-,10-,11-;/m00./s1.
What are the key properties of (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane?
(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane has a molecular weight of 780.06 g/mol, XLogP of 3.72, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane is sourced from PubChem (CID 158096797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).