N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C34H59N3O6 — CID 164901951

IUPACN-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESC=C/C=C(\C=C/C)[C@@H](CNC(=O)C(C)C(OC)[C@@H]1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CC(C)C)OC
InChIInChI=1S/C34H59N3O6/c1-12-16-26(17-13-2)29(42-10)22-35-34(40)25(7)33(43-11)27-18-15-19-37(27)31(39)21-28(41-9)32(24(6)14-3)36(8)30(38)20-23(4)5/h12-13,16-17,23-25,27-29,32-33H,1,14-15,18-22H2,2-11H3,(H,35,40)/b17-13-,26-16+/t24?,25?,27-,28?,29+,32?,33?/m0/s1
InChIKeyBBOZWJSPWQMKEQ-OINNYAPJSA-N
MW605.86 g/mol
LogP4.77
Rot. Bonds19

About N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 164901951) has the molecular formula C34H59N3O6 and a molecular weight of 605.86 g/mol. Its IUPAC name is N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
PubChem CID164901951
Molecular FormulaC34H59N3O6
Molecular Weight605.86 g/mol
Exact Mass605.44
IUPAC NameN-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESC=C/C=C(\C=C/C)[C@@H](CNC(=O)C(C)C(OC)[C@@H]1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CC(C)C)OC
InChIInChI=1S/C34H59N3O6/c1-12-16-26(17-13-2)29(42-10)22-35-34(40)25(7)33(43-11)27-18-15-19-37(27)31(39)21-28(41-9)32(24(6)14-3)36(8)30(38)20-23(4)5/h12-13,16-17,23-25,27-29,32-33H,1,14-15,18-22H2,2-11H3,(H,35,40)/b17-13-,26-16+/t24?,25?,27-,28?,29+,32?,33?/m0/s1
InChIKeyBBOZWJSPWQMKEQ-OINNYAPJSA-N
XLogP4.77
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.86
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R,5S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S)-2-methoxy-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 164901954
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144988697
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 177180980
methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate
CID 134548829
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-aminobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
CID 155206919
2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid
CID 139439735
[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 144997629
methyl 2-[[3-methoxy-3-[1-[(5S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylbutanoate
CID 137446036
2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 145415102
N-[(3R,4S,5S)-1-[(2S)-2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 156544716
N-[(3R,5S)-1-[(2S)-2-[(2R)-3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 174253820
N-[(5S)-1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 166805996

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The IUPAC name of N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 164901951) is N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The canonical SMILES for N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is C=C/C=C(\C=C/C)[C@@H](CNC(=O)C(C)C(OC)[C@@H]1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CC(C)C)OC.
What is the InChIKey of N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The InChIKey is BBOZWJSPWQMKEQ-OINNYAPJSA-N. The full InChI is InChI=1S/C34H59N3O6/c1-12-16-26(17-13-2)29(42-10)22-35-34(40)25(7)33(43-11)27-18-15-19-37(27)31(39)21-28(41-9)32(24(6)14-3)36(8)30(38)20-23(4)5/h12-13,16-17,23-25,27-29,32-33H,1,14-15,18-22H2,2-11H3,(H,35,40)/b17-13-,26-16+/t24?,25?,27-,28?,29+,32?,33?/m0/s1.
What are the key properties of N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 605.86 g/mol, XLogP of 4.77, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 164901951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).