(2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide

C43H77N7O9 — CID 118888259

IUPAC(2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide
SMILESC/C=C(\C(=O)N(C)[C@@H](CC(C)C)C(N)=O)N(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)CC=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CCC(C)C
InChIInChI=1S/C43H77N7O9/c1-17-30(40(56)47(13)31(18-2)41(57)48(14)32(38(44)54)23-26(5)6)45-39(55)36(37(53)29(11)21-22-51)50(16)43(59)35(28(9)10)49(15)42(58)33(24-27(7)8)46(12)34(52)20-19-25(3)4/h18,22,25-30,32-33,35-37,53H,17,19-21,23-24H2,1-16H3,(H2,44,54)(H,45,55)/b31-18+/t29-,30+,32+,33+,35+,36+,37-/m1/s1
InChIKeyVVNCYJUJHDUOKW-KVJQLNJOSA-N
MW836.13 g/mol
LogP2.81
Rot. Bonds25

About (2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide

(2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide (PubChem CID 118888259) has the molecular formula C43H77N7O9 and a molecular weight of 836.13 g/mol. Its IUPAC name is (2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide.

Molecular Properties

Compound Name(2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide
PubChem CID118888259
Molecular FormulaC43H77N7O9
Molecular Weight836.13 g/mol
Exact Mass835.58
IUPAC Name(2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide
SMILESC/C=C(\C(=O)N(C)[C@@H](CC(C)C)C(N)=O)N(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)CC=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CCC(C)C
InChIInChI=1S/C43H77N7O9/c1-17-30(40(56)47(13)31(18-2)41(57)48(14)32(38(44)54)23-26(5)6)45-39(55)36(37(53)29(11)21-22-51)50(16)43(59)35(28(9)10)49(15)42(58)33(24-27(7)8)46(12)34(52)20-19-25(3)4/h18,22,25-30,32-33,35-37,53H,17,19-21,23-24H2,1-16H3,(H2,44,54)(H,45,55)/b31-18+/t29-,30+,32+,33+,35+,36+,37-/m1/s1
InChIKeyVVNCYJUJHDUOKW-KVJQLNJOSA-N
XLogP2.81
TPSA211.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500836.13
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide with MolForge

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Related Compounds

(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide
CID 160869587
(Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
CID 135291245
(E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide
CID 121475524
(2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide
CID 122597842
(E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]butanoylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
CID 167061925
(Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
CID 135291223
(E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
CID 155441977
(2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide
CID 122597924
(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 10464049
(E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-2-[[2-[methyl(2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide
CID 135291229
(E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
CID 154954364
methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate
CID 158945178

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide?
The IUPAC name of (2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide (CID 118888259) is (2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide.
What is the SMILES notation for (2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide?
The canonical SMILES for (2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide is C/C=C(\C(=O)N(C)[C@@H](CC(C)C)C(N)=O)N(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)CC=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CCC(C)C.
What is the InChIKey of (2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide?
The InChIKey is VVNCYJUJHDUOKW-KVJQLNJOSA-N. The full InChI is InChI=1S/C43H77N7O9/c1-17-30(40(56)47(13)31(18-2)41(57)48(14)32(38(44)54)23-26(5)6)45-39(55)36(37(53)29(11)21-22-51)50(16)43(59)35(28(9)10)49(15)42(58)33(24-27(7)8)46(12)34(52)20-19-25(3)4/h18,22,25-30,32-33,35-37,53H,17,19-21,23-24H2,1-16H3,(H2,44,54)(H,45,55)/b31-18+/t29-,30+,32+,33+,35+,36+,37-/m1/s1.
What are the key properties of (2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide?
(2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide has a molecular weight of 836.13 g/mol, XLogP of 2.81, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide is sourced from PubChem (CID 118888259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).