(2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide

C26H45N3O5Si — CID 71450320

IUPAC(2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide
SMILESCCCCNC(=O)CC[Si](O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H](C)CC
InChIInChI=1S/C26H45N3O5Si/c1-6-8-15-27-22(30)14-16-35(33,34)24(17-19(3)4)29-26(32)25(20(5)7-2)28-23(31)18-21-12-10-9-11-13-21/h9-13,19-20,24-25,33-34H,6-8,14-18H2,1-5H3,(H,27,30)(H,28,31)(H,29,32)/t20-,24+,25-/m0/s1
InChIKeySQTNLCMAIDJMET-AMDXRBSFSA-N
MW507.75 g/mol
LogP2.56
Rot. Bonds16

About (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide

(2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide (PubChem CID 71450320) has the molecular formula C26H45N3O5Si and a molecular weight of 507.75 g/mol. Its IUPAC name is (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide
PubChem CID71450320
Molecular FormulaC26H45N3O5Si
Molecular Weight507.75 g/mol
Exact Mass507.31
IUPAC Name(2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide
SMILESCCCCNC(=O)CC[Si](O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H](C)CC
InChIInChI=1S/C26H45N3O5Si/c1-6-8-15-27-22(30)14-16-35(33,34)24(17-19(3)4)29-26(32)25(20(5)7-2)28-23(31)18-21-12-10-9-11-13-21/h9-13,19-20,24-25,33-34H,6-8,14-18H2,1-5H3,(H,27,30)(H,28,31)(H,29,32)/t20-,24+,25-/m0/s1
InChIKeySQTNLCMAIDJMET-AMDXRBSFSA-N
XLogP2.56
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.75
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide?
The IUPAC name of (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide (CID 71450320) is (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide.
What is the SMILES notation for (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide?
The canonical SMILES for (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide is CCCCNC(=O)CC[Si](O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide?
The InChIKey is SQTNLCMAIDJMET-AMDXRBSFSA-N. The full InChI is InChI=1S/C26H45N3O5Si/c1-6-8-15-27-22(30)14-16-35(33,34)24(17-19(3)4)29-26(32)25(20(5)7-2)28-23(31)18-21-12-10-9-11-13-21/h9-13,19-20,24-25,33-34H,6-8,14-18H2,1-5H3,(H,27,30)(H,28,31)(H,29,32)/t20-,24+,25-/m0/s1.
What are the key properties of (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide?
(2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide has a molecular weight of 507.75 g/mol, XLogP of 2.56, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide is sourced from PubChem (CID 71450320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).