2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide

C29H45BN4O7 — CID 174051999

IUPAC2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NC(CC(=O)N2CCOCC2)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)o1
InChIInChI=1S/C29H45BN4O7/c1-16(2)12-23(30-40-22-14-19-13-21(28(19,5)6)29(22,7)41-30)33-26(36)20(15-24(35)34-8-10-38-11-9-34)32-27(37)25-17(3)31-18(4)39-25/h16,19-23H,8-15H2,1-7H3,(H,32,37)(H,33,36)/t19-,20?,21-,22+,23-,29-/m0/s1
InChIKeyNIIOIAOGDZXPIP-ACFVKTHFSA-N
MW572.51 g/mol
LogP2.44
Rot. Bonds9

About 2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide

2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide (PubChem CID 174051999) has the molecular formula C29H45BN4O7 and a molecular weight of 572.51 g/mol. Its IUPAC name is 2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide
PubChem CID174051999
Molecular FormulaC29H45BN4O7
Molecular Weight572.51 g/mol
Exact Mass572.34
IUPAC Name2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NC(CC(=O)N2CCOCC2)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)o1
InChIInChI=1S/C29H45BN4O7/c1-16(2)12-23(30-40-22-14-19-13-21(28(19,5)6)29(22,7)41-30)33-26(36)20(15-24(35)34-8-10-38-11-9-34)32-27(37)25-17(3)31-18(4)39-25/h16,19-23H,8-15H2,1-7H3,(H,32,37)(H,33,36)/t19-,20?,21-,22+,23-,29-/m0/s1
InChIKeyNIIOIAOGDZXPIP-ACFVKTHFSA-N
XLogP2.44
TPSA132.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.51
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide?
The IUPAC name of 2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide (CID 174051999) is 2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)NC(CC(=O)N2CCOCC2)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)o1.
What is the InChIKey of 2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide?
The InChIKey is NIIOIAOGDZXPIP-ACFVKTHFSA-N. The full InChI is InChI=1S/C29H45BN4O7/c1-16(2)12-23(30-40-22-14-19-13-21(28(19,5)6)29(22,7)41-30)33-26(36)20(15-24(35)34-8-10-38-11-9-34)32-27(37)25-17(3)31-18(4)39-25/h16,19-23H,8-15H2,1-7H3,(H,32,37)(H,33,36)/t19-,20?,21-,22+,23-,29-/m0/s1.
What are the key properties of 2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide?
2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide has a molecular weight of 572.51 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[1-[[(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]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 174051999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).