N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide

C30H41BN4O5 — CID 11548461

IUPACN-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc(-c2ccccc2)ncn1)[C@@H](C)O)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C30H41BN4O5/c1-17(2)12-25(31-39-24-14-20-13-23(29(20,4)5)30(24,6)40-31)34-28(38)26(18(3)36)35-27(37)22-15-21(32-16-33-22)19-10-8-7-9-11-19/h7-11,15-18,20,23-26,36H,12-14H2,1-6H3,(H,34,38)(H,35,37)/t18-,20-,23+,24-,25+,26+,30+/m1/s1
InChIKeyJQWUEDIZSONXPP-HCXHLBPQSA-N
MW548.49 g/mol
LogP3.42
Rot. Bonds9

About N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide

N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide (PubChem CID 11548461) has the molecular formula C30H41BN4O5 and a molecular weight of 548.49 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide
PubChem CID11548461
Molecular FormulaC30H41BN4O5
Molecular Weight548.49 g/mol
Exact Mass548.32
IUPAC NameN-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc(-c2ccccc2)ncn1)[C@@H](C)O)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C30H41BN4O5/c1-17(2)12-25(31-39-24-14-20-13-23(29(20,4)5)30(24,6)40-31)34-28(38)26(18(3)36)35-27(37)22-15-21(32-16-33-22)19-10-8-7-9-11-19/h7-11,15-18,20,23-26,36H,12-14H2,1-6H3,(H,34,38)(H,35,37)/t18-,20-,23+,24-,25+,26+,30+/m1/s1
InChIKeyJQWUEDIZSONXPP-HCXHLBPQSA-N
XLogP3.42
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide
CID 59855895
N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
CID 147439811
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]isoquinoline-1-carboxamide
CID 59855874
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 59855884
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 59855862
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 11641362
N-[(2S,3R)-3-hydroxy-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]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 71046441
6-butyl-N-[(2S,3R)-3-hydroxy-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]-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 70834800
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
CID 11496801
(2S,3R)-2-amino-3-hydroxy-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanamide
CID 59855902
N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide
CID 143276743
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide
CID 53354421

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide (CID 11548461) is N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc(-c2ccccc2)ncn1)[C@@H](C)O)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide?
The InChIKey is JQWUEDIZSONXPP-HCXHLBPQSA-N. The full InChI is InChI=1S/C30H41BN4O5/c1-17(2)12-25(31-39-24-14-20-13-23(29(20,4)5)30(24,6)40-31)34-28(38)26(18(3)36)35-27(37)22-15-21(32-16-33-22)19-10-8-7-9-11-19/h7-11,15-18,20,23-26,36H,12-14H2,1-6H3,(H,34,38)(H,35,37)/t18-,20-,23+,24-,25+,26+,30+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide?
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide has a molecular weight of 548.49 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 11548461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).