(2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate

C₈₁H₁₅₀N₁₀O₂₀ — CID 158925395

About (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate

(2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate (PubChem CID 158925395) has the molecular formula C₈₁H₁₅₀N₁₀O₂₀ and a molecular weight of 1584.14 g/mol. Its IUPAC name is (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate.

Molecular Properties

• Compound Name: (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate
• PubChem CID: 158925395
• Molecular Formula: C₈₁H₁₅₀N₁₀O₂₀
• Molecular Weight: 1584.14 g/mol
• Exact Mass: 1583.10
• IUPAC Name: (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate
• SMILES: C.C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)OC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)(C)O)NC.C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)OC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC.CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)C)C(=O)O
• InChI: InChI=1S/C37H67N5O9.C30H54N4O7.C13H25NO4.CH4/c1-16-18-19-24(7)31(51-25(8)43)30(32(44)39-26(17-2)36(48)50-15)42(14)35(47)29(23(5)6)41(13)34(46)28(20-22(3)4)40(12)33(45)27(38-11)21-37(9,10)49;1-13-15-16-20(7)26(41-21(8)35)25(27(36)32-22(14-2)30(39)40-12)34(11)29(38)24(19(5)6)33(10)28(37)23(31-9)17-18(3)4;1-12(2,3)8-9(10(15)16)14(7)11(17)18-13(4,5)6;/h16,18,22-24,26-31,38,49H,17,19-21H2,1-15H3,(H,39,44);13,15,18-20,22-26,31H,14,16-17H2,1-12H3,(H,32,36);9H,8H2,1-7H3,(H,15,16);1H4/b18-16+;15-13+;;/t24-,26+,27+,28+,29+,30+,31-;20-,22+,23+,24+,25+,26-;9-;/m110./s1
• InChIKey: JIJKZUJPIHYLGJ-DOHKVOSDSA-N
• XLogP: 8.43
• TPSA: 376.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 41
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1584.14
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate?

The IUPAC name of (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate (CID 158925395) is (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate.

What is the SMILES notation for (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate?

The canonical SMILES for (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate is C.C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)OC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)(C)O)NC.C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)OC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC.CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate?

The InChIKey is JIJKZUJPIHYLGJ-DOHKVOSDSA-N. The full InChI is InChI=1S/C37H67N5O9.C30H54N4O7.C13H25NO4.CH4/c1-16-18-19-24(7)31(51-25(8)43)30(32(44)39-26(17-2)36(48)50-15)42(14)35(47)29(23(5)6)41(13)34(46)28(20-22(3)4)40(12)33(45)27(38-11)21-37(9,10)49;1-13-15-16-20(7)26(41-21(8)35)25(27(36)32-22(14-2)30(39)40-12)34(11)29(38)24(19(5)6)33(10)28(37)23(31-9)17-18(3)4;1-12(2,3)8-9(10(15)16)14(7)11(17)18-13(4,5)6;/h16,18,22-24,26-31,38,49H,17,19-21H2,1-15H3,(H,39,44);13,15,18-20,22-26,31H,14,16-17H2,1-12H3,(H,32,36);9H,8H2,1-7H3,(H,15,16);1H4/b18-16+;15-13+;;/t24-,26+,27+,28+,29+,30+,31-;20-,22+,23+,24+,25+,26-;9-;/m110./s1.

What are the key properties of (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate?

(2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate has a molecular weight of 1584.14 g/mol, XLogP of 8.43, 41 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate is sourced from PubChem (CID 158925395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158925395 — identifiers, structure, computed properties (public domain)

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