(4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide

C29H46N2O3 — CID 91039593

IUPAC(4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide
SMILESCCCCNC(=O)C(C)C(c1cc(COCCC)c2ccccc2c1)[C@H](O)[C@@H](N)C[C@@H](C)CC
InChIInChI=1S/C29H46N2O3/c1-6-9-14-31-29(33)21(5)27(28(32)26(30)16-20(4)8-3)23-17-22-12-10-11-13-25(22)24(18-23)19-34-15-7-2/h10-13,17-18,20-21,26-28,32H,6-9,14-16,19,30H2,1-5H3,(H,31,33)/t20-,21?,26-,27?,28+/m0/s1
InChIKeyFRTLDMUEOINDQQ-UOMFVWMTSA-N
MW470.70 g/mol
LogP5.53
Rot. Bonds15

About (4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide

(4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide (PubChem CID 91039593) has the molecular formula C29H46N2O3 and a molecular weight of 470.70 g/mol. Its IUPAC name is (4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide.

Molecular Properties

Compound Name(4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide
PubChem CID91039593
Molecular FormulaC29H46N2O3
Molecular Weight470.70 g/mol
Exact Mass470.35
IUPAC Name(4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide
SMILESCCCCNC(=O)C(C)C(c1cc(COCCC)c2ccccc2c1)[C@H](O)[C@@H](N)C[C@@H](C)CC
InChIInChI=1S/C29H46N2O3/c1-6-9-14-31-29(33)21(5)27(28(32)26(30)16-20(4)8-3)23-17-22-12-10-11-13-25(22)24(18-23)19-34-15-7-2/h10-13,17-18,20-21,26-28,32H,6-9,14-16,19,30H2,1-5H3,(H,31,33)/t20-,21?,26-,27?,28+/m0/s1
InChIKeyFRTLDMUEOINDQQ-UOMFVWMTSA-N
XLogP5.53
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide?
The IUPAC name of (4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide (CID 91039593) is (4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide.
What is the SMILES notation for (4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide?
The canonical SMILES for (4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide is CCCCNC(=O)C(C)C(c1cc(COCCC)c2ccccc2c1)[C@H](O)[C@@H](N)C[C@@H](C)CC.
What is the InChIKey of (4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide?
The InChIKey is FRTLDMUEOINDQQ-UOMFVWMTSA-N. The full InChI is InChI=1S/C29H46N2O3/c1-6-9-14-31-29(33)21(5)27(28(32)26(30)16-20(4)8-3)23-17-22-12-10-11-13-25(22)24(18-23)19-34-15-7-2/h10-13,17-18,20-21,26-28,32H,6-9,14-16,19,30H2,1-5H3,(H,31,33)/t20-,21?,26-,27?,28+/m0/s1.
What are the key properties of (4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide?
(4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide has a molecular weight of 470.70 g/mol, XLogP of 5.53, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-3-[4-(propoxymethyl)naphthalen-2-yl]nonanamide is sourced from PubChem (CID 91039593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).