2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide

C21H38BN3O4 — CID 171345218

IUPAC2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide
SMILESCC(C)CC(N)C(=O)NCC(=O)NC[C@H](C)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C21H38BN3O4/c1-12(2)7-15(23)19(27)25-11-18(26)24-10-13(3)22-28-17-9-14-8-16(20(14,4)5)21(17,6)29-22/h12-17H,7-11,23H2,1-6H3,(H,24,26)(H,25,27)/t13-,14?,15?,16?,17?,21+/m0/s1
InChIKeyKSTDHJFSAQBRNP-COELEZDVSA-N
MW407.36 g/mol
LogP1.71
Rot. Bonds8

About 2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide

2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide (PubChem CID 171345218) has the molecular formula C21H38BN3O4 and a molecular weight of 407.36 g/mol. Its IUPAC name is 2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide.

Molecular Properties

Compound Name2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide
PubChem CID171345218
Molecular FormulaC21H38BN3O4
Molecular Weight407.36 g/mol
Exact Mass407.30
IUPAC Name2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide
SMILESCC(C)CC(N)C(=O)NCC(=O)NC[C@H](C)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C21H38BN3O4/c1-12(2)7-15(23)19(27)25-11-18(26)24-10-13(3)22-28-17-9-14-8-16(20(14,4)5)21(17,6)29-22/h12-17H,7-11,23H2,1-6H3,(H,24,26)(H,25,27)/t13-,14?,15?,16?,17?,21+/m0/s1
InChIKeyKSTDHJFSAQBRNP-COELEZDVSA-N
XLogP1.71
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide?
The IUPAC name of 2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide (CID 171345218) is 2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide.
What is the SMILES notation for 2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide?
The canonical SMILES for 2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide is CC(C)CC(N)C(=O)NCC(=O)NC[C@H](C)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1.
What is the InChIKey of 2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide?
The InChIKey is KSTDHJFSAQBRNP-COELEZDVSA-N. The full InChI is InChI=1S/C21H38BN3O4/c1-12(2)7-15(23)19(27)25-11-18(26)24-10-13(3)22-28-17-9-14-8-16(20(14,4)5)21(17,6)29-22/h12-17H,7-11,23H2,1-6H3,(H,24,26)(H,25,27)/t13-,14?,15?,16?,17?,21+/m0/s1.
What are the key properties of 2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide?
2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide has a molecular weight of 407.36 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide is sourced from PubChem (CID 171345218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).