(2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one

C24H33F2N3O2 — CID 58075941

IUPAC(2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one
SMILESNC(CNCCCCCC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)Cc1cc(F)ccc1F
InChIInChI=1S/C24H33F2N3O2/c25-19-10-11-21(26)18(14-19)15-20(27)16-29-12-6-2-5-9-23(30)24(31)22(28)13-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,14,20,22,24,29,31H,2,5-6,9,12-13,15-16,27-28H2/t20?,22-,24+/m1/s1
InChIKeyDJMVZDXJOXMHMN-ZUBLCLOHSA-N
MW433.54 g/mol
LogP2.48
Rot. Bonds14

About (2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one

(2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one (PubChem CID 58075941) has the molecular formula C24H33F2N3O2 and a molecular weight of 433.54 g/mol. Its IUPAC name is (2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one.

Molecular Properties

Compound Name(2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one
PubChem CID58075941
Molecular FormulaC24H33F2N3O2
Molecular Weight433.54 g/mol
Exact Mass433.25
IUPAC Name(2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one
SMILESNC(CNCCCCCC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)Cc1cc(F)ccc1F
InChIInChI=1S/C24H33F2N3O2/c25-19-10-11-21(26)18(14-19)15-20(27)16-29-12-6-2-5-9-23(30)24(31)22(28)13-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,14,20,22,24,29,31H,2,5-6,9,12-13,15-16,27-28H2/t20?,22-,24+/m1/s1
InChIKeyDJMVZDXJOXMHMN-ZUBLCLOHSA-N
XLogP2.48
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one?
The IUPAC name of (2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one (CID 58075941) is (2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one.
What is the SMILES notation for (2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one?
The canonical SMILES for (2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one is NC(CNCCCCCC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)Cc1cc(F)ccc1F.
What is the InChIKey of (2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one?
The InChIKey is DJMVZDXJOXMHMN-ZUBLCLOHSA-N. The full InChI is InChI=1S/C24H33F2N3O2/c25-19-10-11-21(26)18(14-19)15-20(27)16-29-12-6-2-5-9-23(30)24(31)22(28)13-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,14,20,22,24,29,31H,2,5-6,9,12-13,15-16,27-28H2/t20?,22-,24+/m1/s1.
What are the key properties of (2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one?
(2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one has a molecular weight of 433.54 g/mol, XLogP of 2.48, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one is sourced from PubChem (CID 58075941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).