(2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide

C29H43BN2O3 — CID 178049537

IUPAC(2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide
SMILESCCC1CC2OB([C@H](CC(C)C)NC(=O)[C@@H](N)Cc3cccc4ccccc34)OC2[C@H](C)C[C@@H]1C
InChIInChI=1S/C29H43BN2O3/c1-6-21-17-26-28(20(5)15-19(21)4)35-30(34-26)27(14-18(2)3)32-29(33)25(31)16-23-12-9-11-22-10-7-8-13-24(22)23/h7-13,18-21,25-28H,6,14-17,31H2,1-5H3,(H,32,33)/t19-,20+,21?,25-,26?,27-,28?/m0/s1
InChIKeyXBTBMFZFIYLOQP-BXFDUZORSA-N
MW478.49 g/mol
LogP5.14
Rot. Bonds8

About (2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide

(2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide (PubChem CID 178049537) has the molecular formula C29H43BN2O3 and a molecular weight of 478.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide
PubChem CID178049537
Molecular FormulaC29H43BN2O3
Molecular Weight478.49 g/mol
Exact Mass478.34
IUPAC Name(2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide
SMILESCCC1CC2OB([C@H](CC(C)C)NC(=O)[C@@H](N)Cc3cccc4ccccc34)OC2[C@H](C)C[C@@H]1C
InChIInChI=1S/C29H43BN2O3/c1-6-21-17-26-28(20(5)15-19(21)4)35-30(34-26)27(14-18(2)3)32-29(33)25(31)16-23-12-9-11-22-10-7-8-13-24(22)23/h7-13,18-21,25-28H,6,14-17,31H2,1-5H3,(H,32,33)/t19-,20+,21?,25-,26?,27-,28?/m0/s1
InChIKeyXBTBMFZFIYLOQP-BXFDUZORSA-N
XLogP5.14
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride
CID 163197226
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541
(2S)-2-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylpentanamide
CID 140518585
[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]boronic acid;hydrochloride
CID 54765253
(2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide
CID 44583190
(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
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 10415244
3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
methyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 70440596
methyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate;hydrochloride
CID 70440595
2-amino-4-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368287

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide (CID 178049537) is (2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide is CCC1CC2OB([C@H](CC(C)C)NC(=O)[C@@H](N)Cc3cccc4ccccc34)OC2[C@H](C)C[C@@H]1C.
What is the InChIKey of (2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide?
The InChIKey is XBTBMFZFIYLOQP-BXFDUZORSA-N. The full InChI is InChI=1S/C29H43BN2O3/c1-6-21-17-26-28(20(5)15-19(21)4)35-30(34-26)27(14-18(2)3)32-29(33)25(31)16-23-12-9-11-22-10-7-8-13-24(22)23/h7-13,18-21,25-28H,6,14-17,31H2,1-5H3,(H,32,33)/t19-,20+,21?,25-,26?,27-,28?/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide?
(2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide has a molecular weight of 478.49 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 178049537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).