(3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide

C24H47N3O5 — CID 135219505

IUPAC(3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)NCCCC[C@H](OC)[C@@H](C)C(N)=O)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C24H47N3O5/c1-9-17(4)23(27(6)22(29)14-16(2)3)20(32-8)15-21(28)26-13-11-10-12-19(31-7)18(5)24(25)30/h16-20,23H,9-15H2,1-8H3,(H2,25,30)(H,26,28)/t17-,18+,19-,20+,23-/m0/s1
InChIKeyBTAOBDJQECCCOH-UFWNDYSESA-N
MW457.66 g/mol
LogP2.73
Rot. Bonds17

About (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide

(3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide (PubChem CID 135219505) has the molecular formula C24H47N3O5 and a molecular weight of 457.66 g/mol. Its IUPAC name is (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide.

Molecular Properties

Compound Name(3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide
PubChem CID135219505
Molecular FormulaC24H47N3O5
Molecular Weight457.66 g/mol
Exact Mass457.35
IUPAC Name(3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)NCCCC[C@H](OC)[C@@H](C)C(N)=O)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C24H47N3O5/c1-9-17(4)23(27(6)22(29)14-16(2)3)20(32-8)15-21(28)26-13-11-10-12-19(31-7)18(5)24(25)30/h16-20,23H,9-15H2,1-8H3,(H2,25,30)(H,26,28)/t17-,18+,19-,20+,23-/m0/s1
InChIKeyBTAOBDJQECCCOH-UFWNDYSESA-N
XLogP2.73
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide with MolForge

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Related Compounds

(3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-4,5-dimethylheptanamide
CID 163255328
formic acid;N-(3-methoxy-5-methylheptan-4-yl)-N,3-dimethylbutanamide
CID 144871353
N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol
CID 142398728
(5S)-N-(7-amino-7-oxoheptyl)-3-methoxy-4,5-dimethylheptanamide
CID 163255331
N-(6-amino-4-methoxy-5-methyl-6-oxohexan-3-yl)-4-(dimethylamino)-3-methoxy-5-methylheptanamide
CID 139470005
4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid
CID 145301841
(3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide
CID 153499920
(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 130377255
3-methyl-N-[6-(3-methylbutanoylamino)hexyl]butanamide
CID 3609868
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144988697
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-amino-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-2-methylpropanamide
CID 166824179

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide?
The IUPAC name of (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide (CID 135219505) is (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide.
What is the SMILES notation for (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide?
The canonical SMILES for (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)NCCCC[C@H](OC)[C@@H](C)C(N)=O)OC)N(C)C(=O)CC(C)C.
What is the InChIKey of (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide?
The InChIKey is BTAOBDJQECCCOH-UFWNDYSESA-N. The full InChI is InChI=1S/C24H47N3O5/c1-9-17(4)23(27(6)22(29)14-16(2)3)20(32-8)15-21(28)26-13-11-10-12-19(31-7)18(5)24(25)30/h16-20,23H,9-15H2,1-8H3,(H2,25,30)(H,26,28)/t17-,18+,19-,20+,23-/m0/s1.
What are the key properties of (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide?
(3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide has a molecular weight of 457.66 g/mol, XLogP of 2.73, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide is sourced from PubChem (CID 135219505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).