(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-8-methyl-2-propan-2-ylnonanamide

C30H51N5O4 — CID 24850523

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]-8-methyl-2-propan-2-ylnonanamide
SMILESCOCCCn1ncc2ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)cc21
InChIInChI=1S/C30H51N5O4/c1-19(2)23(13-21-9-10-22-17-34-35(26(22)14-21)11-8-12-39-7)15-25(31)27(36)16-24(20(3)4)28(37)33-18-30(5,6)29(32)38/h9-10,14,17,19-20,23-25,27,36H,8,11-13,15-16,18,31H2,1-7H3,(H2,32,38)(H,33,37)/t23-,24-,25-,27-/m0/s1
InChIKeyWEPCJJJCEPWIKW-XLXZRNDBSA-N
MW545.77 g/mol
LogP3.26
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]-8-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]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 24850523) has the molecular formula C30H51N5O4 and a molecular weight of 545.77 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]-8-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]-8-methyl-2-propan-2-ylnonanamide
PubChem CID24850523
Molecular FormulaC30H51N5O4
Molecular Weight545.77 g/mol
Exact Mass545.39
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]-8-methyl-2-propan-2-ylnonanamide
SMILESCOCCCn1ncc2ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)cc21
InChIInChI=1S/C30H51N5O4/c1-19(2)23(13-21-9-10-22-17-34-35(26(22)14-21)11-8-12-39-7)15-25(31)27(36)16-24(20(3)4)28(37)33-18-30(5,6)29(32)38/h9-10,14,17,19-20,23-25,27,36H,8,11-13,15-16,18,31H2,1-7H3,(H2,32,38)(H,33,37)/t23-,24-,25-,27-/m0/s1
InChIKeyWEPCJJJCEPWIKW-XLXZRNDBSA-N
XLogP3.26
TPSA145.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.77
LogP ≤ 53.26
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]-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-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-8-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]-8-methyl-2-propan-2-ylnonanamide (CID 24850523) 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]-8-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]-8-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]-8-methyl-2-propan-2-ylnonanamide is COCCCn1ncc2ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)cc21.
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]-8-methyl-2-propan-2-ylnonanamide?
The InChIKey is WEPCJJJCEPWIKW-XLXZRNDBSA-N. The full InChI is InChI=1S/C30H51N5O4/c1-19(2)23(13-21-9-10-22-17-34-35(26(22)14-21)11-8-12-39-7)15-25(31)27(36)16-24(20(3)4)28(37)33-18-30(5,6)29(32)38/h9-10,14,17,19-20,23-25,27,36H,8,11-13,15-16,18,31H2,1-7H3,(H2,32,38)(H,33,37)/t23-,24-,25-,27-/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]-8-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]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 545.77 g/mol, XLogP of 3.26, 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]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 24850523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).