(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide

C30H53N3O6 — CID 23625484

IUPAC(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide
SMILESCNC(=O)CCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
InChIInChI=1S/C30H53N3O6/c1-20(2)23(16-22-11-12-27(38-7)28(17-22)39-15-9-14-37-6)18-25(31)26(34)19-24(21(3)4)30(36)33-13-8-10-29(35)32-5/h11-12,17,20-21,23-26,34H,8-10,13-16,18-19,31H2,1-7H3,(H,32,35)(H,33,36)/t23-,24-,25-,26-/m0/s1
InChIKeyYTAHXBZTLOJJPG-CQJMVLFOSA-N
MW551.77 g/mol
LogP3.31
Rot. Bonds20

About (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide (PubChem CID 23625484) has the molecular formula C30H53N3O6 and a molecular weight of 551.77 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide.

Molecular Properties

Compound Name(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide
PubChem CID23625484
Molecular FormulaC30H53N3O6
Molecular Weight551.77 g/mol
Exact Mass551.39
IUPAC Name(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide
SMILESCNC(=O)CCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
InChIInChI=1S/C30H53N3O6/c1-20(2)23(16-22-11-12-27(38-7)28(17-22)39-15-9-14-37-6)18-25(31)26(34)19-24(21(3)4)30(36)33-13-8-10-29(35)32-5/h11-12,17,20-21,23-26,34H,8-10,13-16,18-19,31H2,1-7H3,(H,32,35)(H,33,36)/t23-,24-,25-,26-/m0/s1
InChIKeyYTAHXBZTLOJJPG-CQJMVLFOSA-N
XLogP3.31
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.77
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide?
The IUPAC name of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide (CID 23625484) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide.
What is the SMILES notation for (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide?
The canonical SMILES for (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide is CNC(=O)CCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.
What is the InChIKey of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide?
The InChIKey is YTAHXBZTLOJJPG-CQJMVLFOSA-N. The full InChI is InChI=1S/C30H53N3O6/c1-20(2)23(16-22-11-12-27(38-7)28(17-22)39-15-9-14-37-6)18-25(31)26(34)19-24(21(3)4)30(36)33-13-8-10-29(35)32-5/h11-12,17,20-21,23-26,34H,8-10,13-16,18-19,31H2,1-7H3,(H,32,35)(H,33,36)/t23-,24-,25-,26-/m0/s1.
What are the key properties of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide?
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide has a molecular weight of 551.77 g/mol, XLogP of 3.31, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[4-(methylamino)-4-oxobutyl]-2-propan-2-ylnonanamide is sourced from PubChem (CID 23625484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).