(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide

C29H49N5O4 — CID 143562492

IUPAC(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide
SMILESCC[C@@H](Cc1ccc2cnn(CCCOC)c2c1)C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C
InChIInChI=1S/C29H49N5O4/c1-7-20(13-21-9-10-22-17-33-34(25(22)15-21)11-8-12-38-6)14-24(30)26(35)16-23(19(2)3)27(36)32-18-29(4,5)28(31)37/h9-10,15,17,19-20,23-24,26,35H,7-8,11-14,16,18,30H2,1-6H3,(H2,31,37)(H,32,36)/t20-,23-,24-,26-/m0/s1
InChIKeyVTQNWTZQLPYTNN-VIRINCGLSA-N
MW531.74 g/mol
LogP3.01
Rot. Bonds17

About (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide

(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide (PubChem CID 143562492) has the molecular formula C29H49N5O4 and a molecular weight of 531.74 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide.

Molecular Properties

Compound Name(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide
PubChem CID143562492
Molecular FormulaC29H49N5O4
Molecular Weight531.74 g/mol
Exact Mass531.38
IUPAC Name(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide
SMILESCC[C@@H](Cc1ccc2cnn(CCCOC)c2c1)C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C
InChIInChI=1S/C29H49N5O4/c1-7-20(13-21-9-10-22-17-33-34(25(22)15-21)11-8-12-38-6)14-24(30)26(35)16-23(19(2)3)27(36)32-18-29(4,5)28(31)37/h9-10,15,17,19-20,23-24,26,35H,7-8,11-14,16,18,30H2,1-6H3,(H2,31,37)(H,32,36)/t20-,23-,24-,26-/m0/s1
InChIKeyVTQNWTZQLPYTNN-VIRINCGLSA-N
XLogP3.01
TPSA145.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.74
LogP ≤ 53.01
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-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]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-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide?
The IUPAC name of (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide (CID 143562492) is (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide.
What is the SMILES notation for (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide?
The canonical SMILES for (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide is CC[C@@H](Cc1ccc2cnn(CCCOC)c2c1)C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C.
What is the InChIKey of (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide?
The InChIKey is VTQNWTZQLPYTNN-VIRINCGLSA-N. The full InChI is InChI=1S/C29H49N5O4/c1-7-20(13-21-9-10-22-17-33-34(25(22)15-21)11-8-12-38-6)14-24(30)26(35)16-23(19(2)3)27(36)32-18-29(4,5)28(31)37/h9-10,15,17,19-20,23-24,26,35H,7-8,11-14,16,18,30H2,1-6H3,(H2,31,37)(H,32,36)/t20-,23-,24-,26-/m0/s1.
What are the key properties of (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide?
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide has a molecular weight of 531.74 g/mol, XLogP of 3.01, 17 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-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide is sourced from PubChem (CID 143562492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).