2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide

C33H52N6O7 — CID 143226607

IUPAC2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide
SMILESC=CC(C)C[C@H](NC(=O)C(CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccccc1)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C
InChIInChI=1S/C33H52N6O7/c1-8-21(7)16-23(26(40)18-28(42)39-29(20(5)6)33(46)35-9-2)36-32(45)25(17-27(34)41)38-31(44)24(15-19(3)4)37-30(43)22-13-11-10-12-14-22/h8,10-14,19-21,23-26,29,40H,1,9,15-18H2,2-7H3,(H2,34,41)(H,35,46)(H,36,45)(H,37,43)(H,38,44)(H,39,42)/t21?,23-,24+,25?,26-,29-/m0/s1
InChIKeyHAJNLHFPXADZHH-RQSMFTCDSA-N
MW644.81 g/mol
LogP0.92
Rot. Bonds20

About 2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide

2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide (PubChem CID 143226607) has the molecular formula C33H52N6O7 and a molecular weight of 644.81 g/mol. Its IUPAC name is 2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide.

Molecular Properties

Compound Name2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide
PubChem CID143226607
Molecular FormulaC33H52N6O7
Molecular Weight644.81 g/mol
Exact Mass644.39
IUPAC Name2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide
SMILESC=CC(C)C[C@H](NC(=O)C(CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccccc1)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C
InChIInChI=1S/C33H52N6O7/c1-8-21(7)16-23(26(40)18-28(42)39-29(20(5)6)33(46)35-9-2)36-32(45)25(17-27(34)41)38-31(44)24(15-19(3)4)37-30(43)22-13-11-10-12-14-22/h8,10-14,19-21,23-26,29,40H,1,9,15-18H2,2-7H3,(H2,34,41)(H,35,46)(H,36,45)(H,37,43)(H,38,44)(H,39,42)/t21?,23-,24+,25?,26-,29-/m0/s1
InChIKeyHAJNLHFPXADZHH-RQSMFTCDSA-N
XLogP0.92
TPSA208.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 50.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide with MolForge

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Launch Full Analysis

Related Compounds

5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11714362
(2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane
CID 159310363
(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 54085387
(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
N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide
CID 15513626
N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]benzamide
CID 10551444
(E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium
CID 10838249
5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11607040
(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
(3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide
CID 11505769
3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane
CID 157401941
N-[1-[[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 135306485

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide?
The IUPAC name of 2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide (CID 143226607) is 2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide.
What is the SMILES notation for 2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide?
The canonical SMILES for 2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide is C=CC(C)C[C@H](NC(=O)C(CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccccc1)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C.
What is the InChIKey of 2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide?
The InChIKey is HAJNLHFPXADZHH-RQSMFTCDSA-N. The full InChI is InChI=1S/C33H52N6O7/c1-8-21(7)16-23(26(40)18-28(42)39-29(20(5)6)33(46)35-9-2)36-32(45)25(17-27(34)41)38-31(44)24(15-19(3)4)37-30(43)22-13-11-10-12-14-22/h8,10-14,19-21,23-26,29,40H,1,9,15-18H2,2-7H3,(H2,34,41)(H,35,46)(H,36,45)(H,37,43)(H,38,44)(H,39,42)/t21?,23-,24+,25?,26-,29-/m0/s1.
What are the key properties of 2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide?
2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide has a molecular weight of 644.81 g/mol, XLogP of 0.92, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide is sourced from PubChem (CID 143226607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).