(2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide

C22H38BN3O5 — CID 90655058

IUPAC(2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide
SMILESCNC(=O)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C22H38BN3O5/c1-12(2)8-18(26-20(29)15(25-13(3)27)11-19(28)24-7)23-30-17-10-14-9-16(21(14,4)5)22(17,6)31-23/h12,14-18H,8-11H2,1-7H3,(H,24,28)(H,25,27)(H,26,29)/t14-,15-,16-,17+,18-,22-/m0/s1
InChIKeyPJAVIPGUMNKCGD-HRVVITOKSA-N
MW435.37 g/mol
LogP1.43
Rot. Bonds8

About (2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide

(2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide (PubChem CID 90655058) has the molecular formula C22H38BN3O5 and a molecular weight of 435.37 g/mol. Its IUPAC name is (2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide
PubChem CID90655058
Molecular FormulaC22H38BN3O5
Molecular Weight435.37 g/mol
Exact Mass435.29
IUPAC Name(2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide
SMILESCNC(=O)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C22H38BN3O5/c1-12(2)8-18(26-20(29)15(25-13(3)27)11-19(28)24-7)23-30-17-10-14-9-16(21(14,4)5)22(17,6)31-23/h12,14-18H,8-11H2,1-7H3,(H,24,28)(H,25,27)(H,26,29)/t14-,15-,16-,17+,18-,22-/m0/s1
InChIKeyPJAVIPGUMNKCGD-HRVVITOKSA-N
XLogP1.43
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide?
The IUPAC name of (2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide (CID 90655058) is (2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide.
What is the SMILES notation for (2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide?
The canonical SMILES for (2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide is CNC(=O)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide?
The InChIKey is PJAVIPGUMNKCGD-HRVVITOKSA-N. The full InChI is InChI=1S/C22H38BN3O5/c1-12(2)8-18(26-20(29)15(25-13(3)27)11-19(28)24-7)23-30-17-10-14-9-16(21(14,4)5)22(17,6)31-23/h12,14-18H,8-11H2,1-7H3,(H,24,28)(H,25,27)(H,26,29)/t14-,15-,16-,17+,18-,22-/m0/s1.
What are the key properties of (2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide?
(2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide has a molecular weight of 435.37 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N'-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanediamide is sourced from PubChem (CID 90655058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).