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

C29H52N2O5 — CID 23625646

IUPAC(2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
SMILESCCCCNC(=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/C29H52N2O5/c1-8-9-13-31-29(33)24(21(4)5)19-26(32)25(30)18-23(20(2)3)16-22-11-12-27(35-7)28(17-22)36-15-10-14-34-6/h11-12,17,20-21,23-26,32H,8-10,13-16,18-19,30H2,1-7H3,(H,31,33)/t23-,24-,25-,26-/m0/s1
InChIKeyOXGHFKXMQVQSOA-CQJMVLFOSA-N
MW508.74 g/mol
LogP4.58
Rot. Bonds19

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

(2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 23625646) has the molecular formula C29H52N2O5 and a molecular weight of 508.74 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

Compound Name(2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
PubChem CID23625646
Molecular FormulaC29H52N2O5
Molecular Weight508.74 g/mol
Exact Mass508.39
IUPAC Name(2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
SMILESCCCCNC(=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/C29H52N2O5/c1-8-9-13-31-29(33)24(21(4)5)19-26(32)25(30)18-23(20(2)3)16-22-11-12-27(35-7)28(17-22)36-15-10-14-34-6/h11-12,17,20-21,23-26,32H,8-10,13-16,18-19,30H2,1-7H3,(H,31,33)/t23-,24-,25-,26-/m0/s1
InChIKeyOXGHFKXMQVQSOA-CQJMVLFOSA-N
XLogP4.58
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.74
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-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-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
The IUPAC name of (2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 23625646) is (2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.
What is the SMILES notation for (2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
The canonical SMILES for (2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is CCCCNC(=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-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
The InChIKey is OXGHFKXMQVQSOA-CQJMVLFOSA-N. The full InChI is InChI=1S/C29H52N2O5/c1-8-9-13-31-29(33)24(21(4)5)19-26(32)25(30)18-23(20(2)3)16-22-11-12-27(35-7)28(17-22)36-15-10-14-34-6/h11-12,17,20-21,23-26,32H,8-10,13-16,18-19,30H2,1-7H3,(H,31,33)/t23-,24-,25-,26-/m0/s1.
What are the key properties of (2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
(2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 508.74 g/mol, XLogP of 4.58, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 23625646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).