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

C19H38N2O4 — CID 163255328

IUPAC(3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-4,5-dimethylheptanamide
SMILESCC[C@H](C)[C@H](C)[C@@H](CC(=O)NCCCC[C@H](OC)[C@@H](C)C(N)=O)OC
InChIInChI=1S/C19H38N2O4/c1-7-13(2)14(3)17(25-6)12-18(22)21-11-9-8-10-16(24-5)15(4)19(20)23/h13-17H,7-12H2,1-6H3,(H2,20,23)(H,21,22)/t13-,14-,15+,16-,17+/m0/s1
InChIKeyJOJGFCCKPIPDKI-ZOFXXKQRSA-N
MW358.52 g/mol
LogP2.50
Rot. Bonds14

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

(3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-4,5-dimethylheptanamide (PubChem CID 163255328) has the molecular formula C19H38N2O4 and a molecular weight of 358.52 g/mol. Its IUPAC name is (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-4,5-dimethylheptanamide.

Molecular Properties

Compound Name(3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-4,5-dimethylheptanamide
PubChem CID163255328
Molecular FormulaC19H38N2O4
Molecular Weight358.52 g/mol
Exact Mass358.28
IUPAC Name(3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-4,5-dimethylheptanamide
SMILESCC[C@H](C)[C@H](C)[C@@H](CC(=O)NCCCC[C@H](OC)[C@@H](C)C(N)=O)OC
InChIInChI=1S/C19H38N2O4/c1-7-13(2)14(3)17(25-6)12-18(22)21-11-9-8-10-16(24-5)15(4)19(20)23/h13-17H,7-12H2,1-6H3,(H2,20,23)(H,21,22)/t13-,14-,15+,16-,17+/m0/s1
InChIKeyJOJGFCCKPIPDKI-ZOFXXKQRSA-N
XLogP2.50
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-N-(7-amino-7-oxoheptyl)-3-methoxy-4,5-dimethylheptanamide
CID 163255331
(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
3-methyl-N-(5-methylheptyl)pentanamide
CID 177365994
3-methyl-N-[6-(3-methylbutanoylamino)hexyl]butanamide
CID 3609868
N-(5-chloro-4-methylpentyl)-3-methylpentanamide
CID 106157142
3-(aminomethyl)-N-(7-methyloctyl)pentanamide
CID 81086572
N-(5-hydrazinylpentyl)-3,4-dimethylpentanamide
CID 159436243
3-methyl-N-[(5S)-5-(methylamino)-6-oxoheptyl]butanamide
CID 170086271
N-(6-amino-4-methoxy-5-methyl-6-oxohexan-3-yl)-4-(dimethylamino)-3-methoxy-5-methylheptanamide
CID 139470005
N-butyl-3,3-dimethoxypropanamide
CID 138705714
N-(6-hydroxyheptyl)propanamide
CID 91284740
6-(propanoylamino)-2-[[2-(propanoylamino)acetyl]amino]hexanamide
CID 59492094

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-4,5-dimethylheptanamide?
The IUPAC name of (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-4,5-dimethylheptanamide (CID 163255328) is (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-4,5-dimethylheptanamide.
What is the SMILES notation for (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-4,5-dimethylheptanamide?
The canonical SMILES for (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-4,5-dimethylheptanamide is CC[C@H](C)[C@H](C)[C@@H](CC(=O)NCCCC[C@H](OC)[C@@H](C)C(N)=O)OC.
What is the InChIKey of (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-4,5-dimethylheptanamide?
The InChIKey is JOJGFCCKPIPDKI-ZOFXXKQRSA-N. The full InChI is InChI=1S/C19H38N2O4/c1-7-13(2)14(3)17(25-6)12-18(22)21-11-9-8-10-16(24-5)15(4)19(20)23/h13-17H,7-12H2,1-6H3,(H2,20,23)(H,21,22)/t13-,14-,15+,16-,17+/m0/s1.
What are the key properties of (3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-4,5-dimethylheptanamide?
(3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-4,5-dimethylheptanamide has a molecular weight of 358.52 g/mol, XLogP of 2.50, 14 rotatable bonds, 2 hydrogen bond donors, and 4 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-4,5-dimethylheptanamide is sourced from PubChem (CID 163255328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).